N-[(2-methylphenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Update Time: 2025-04-25 17:03:18

	Common Name	N-[(2-methylphenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide	English Name	N-[(2-methylphenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
	CAS NO.	N/A	Molecular Weight	415.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₂₉NO₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-[(2-methylphenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Molecular Formula	C27H29NO3
Molecular Weight	415.5
Exact Mass	415.21474379
LogP	5.70
Standard SMILES	Cc1ccccc1CN(C(=O)c1ccc2c(c1)OCCO2)C(C)CCc1ccccc1
Canonical SMILES	CC1=CC=CC=C1CN(C(C)CCC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCCO4
Isomeric SMILES	CC1=CC=CC=C1CN([C@@H](C)CCC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCCO4
Standard InChI Identifier	InChI=1S/C27H29NO3/c1-20-8-6-7-11-24(20)19-28(21(2)12-13-22-9-4-3-5-10-22)27(29)23-14-15-25-26(18-23)31-17-16-30-25/h3-11,14-15,18,21H,12-13,16-17,19H2,1-2H3/t21-/m0/s1
Standard InChI Key	KGYVAVBTISZZBM-NRFANRHFSA-N
Compound Complexity	561.00
computational chemistry	Hydrogen Bond Acceptor Count：3 Hydrogen Bond Donor Count：0 Rotatable Bond Count：7 Heavy Atom Count：31 Total Chiral Atom Count：1 Defined Chiral Atom Count：1 Undefined Chiral Atom Count：0 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：415.21474379