3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 841447
• Molecular Formular: C26H23ClN2O4
• Molecular Mass: 462.92482
• Monoisotopic Mass: 462.13463491
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1cc2c(OCO2)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23ClN2O4/c1-31-21-8-7-18-11-20(14-28-13-17-6-9-24-25(10-17)33-16-32-24)26(30)29(23(18)12-21)15-19-4-2-3-5-22(19)27/h2-12,28H,13-16H2,1H3
• InChIKey: RWOJPJMNMBMHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-methoxyquinolin-2-one
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-chlorobenzyl)-7-methoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8679779
• LogD (pH = 7.4): 3.6003127
• Log P: 4.4202394
• Molar Refractivity: 127.2191 cm^3
• Polarizability: 49.231224 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -3.95
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6