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

• ChemBase ID: 461520
• Molecular Formular: C25H26N2O3S
• Molecular Mass: 434.55054
• Monoisotopic Mass: 434.1664137
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1sccc1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCc3cccs3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H26N2O3S/c1-17-6-8-18(9-7-17)16-27-22-13-24(30-3)23(29-2)12-19(22)11-20(25(27)28)14-26-15-21-5-4-10-31-21/h4-13,26H,14-16H2,1-3H3
• InChIKey: XDWSBVZXBILYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0312896
• LogD (pH = 7.4): 3.7640984
• Log P: 4.4615927
• Molar Refractivity: 125.0417 cm^3
• Polarizability: 47.83516 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: 3.34
• LOG S: -5.47
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6