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

• ChemBase编号: 461520
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[(thiophen-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-{[(2-thienylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0312896
• LogD (pH = 7.4): 3.7640984
• Log P: 4.4615927
• 摩尔折射率: 125.0417 cm^3
• 极化性: 47.83516 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.47
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6