1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(4-methylphenyl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 333938
• Molecular Formular: C27H34N2O3
• Molecular Mass: 434.57046
• Monoisotopic Mass: 434.25694296
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1ccc(cc1)C)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3ccc(cc3)C)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C27H34N2O3/c1-19-9-11-20(12-10-19)16-28-17-23-13-22-14-25(31-2)26(32-3)15-24(22)29(27(23)30)18-21-7-5-4-6-8-21/h9-15,21,28H,4-8,16-18H2,1-3H3
• InChIKey: PWWGVYPWHLUTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(4-methylphenyl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(4-methylphenyl)methyl]amino}methyl)quinolin-2-one
• Synonyms: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[(4-methylbenzyl)amino]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1811216
• LogD (pH = 7.4): 3.8733118
• Log P: 4.9385214
• Molar Refractivity: 129.2842 cm^3
• Polarizability: 49.92524 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -5.2
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6