5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)-1,3-oxazole-4-carboxamide

Update Time: 2025-04-25 16:33:36

	Common Name	5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)-1,3-oxazole-4-carboxamide	English Name	5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)-1,3-oxazole-4-carboxamide
	CAS NO.	N/A	Molecular Weight	512.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₂₃F₃N₆O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)-1,3-oxazole-4-carboxamide

Molecular Formula	C25H23F3N6O3
Molecular Weight	512.5
Exact Mass	512.17837310
LogP	2.30
Standard SMILES	COc1ccc(-c2nc(C(=O)NC3CCCc4nccnc43)c(C(C)N)o2)c2ccc(C(F)(F)F)nc12
Canonical SMILES	CC(C1=C(N=C(O1)C2=C3C=CC(=NC3=C(C=C2)OC)C(F)(F)F)C(=O)NC4CCCC5=NC=CN=C45)N
Isomeric SMILES	C[C@@H](C1=C(N=C(O1)C2=C3C=CC(=NC3=C(C=C2)OC)C(F)(F)F)C(=O)NC4CCCC5=NC=CN=C45)N
Standard InChI Identifier	InChI=1S/C25H23F3N6O3/c1-12(29)22-21(23(35)32-16-5-3-4-15-20(16)31-11-10-30-15)34-24(37-22)14-6-8-17(36-2)19-13(14)7-9-18(33-19)25(26,27)28/h6-12,16H,3-5,29H2,1-2H3,(H,32,35)/t12-,16?/m0/s1
Standard InChI Key	YAJMKIMLAHXNNK-HKALDPMFSA-N
Compound Complexity	806.00
computational chemistry	Hydrogen Bond Acceptor Count：11 Hydrogen Bond Donor Count：2 Rotatable Bond Count：5 Heavy Atom Count：37 Total Chiral Atom Count：2 Defined Chiral Atom Count：1 Undefined Chiral Atom Count：1 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：512.17837310