3-({[(2-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 322345
• Molecular Formular: C26H31ClN2O3
• Molecular Mass: 454.98894
• Monoisotopic Mass: 454.20232054
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(Cl)cccc1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3Cl)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C26H31ClN2O3/c1-31-24-13-20-12-21(16-28-15-19-10-6-7-11-22(19)27)26(30)29(23(20)14-25(24)32-2)17-18-8-4-3-5-9-18/h6-7,10-14,18,28H,3-5,8-9,15-17H2,1-2H3
• InChIKey: KYEYHPYFBYHEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(2-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxyquinolin-2-one
• Synonyms: 3-{[(2-chlorobenzyl)amino]methyl}-1-(cyclohexylmethyl)-6,7-dimethoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8682053
• LogD (pH = 7.4): 4.5561624
• Log P: 5.029145
• Molar Refractivity: 129.0478 cm^3
• Polarizability: 50.013573 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -5.13
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6