[2-(3,4-dimethoxyphenyl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 773160
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1ccc(c(c1)OC)OC)c1cscc1
• InChI: InChI=1S/C25H26N2O3S/c1-28-21-6-5-18-13-20(25(27-22(18)14-21)19-9-11-31-16-19)15-26-10-8-17-4-7-23(29-2)24(12-17)30-3/h4-7,9,11-14,16,26H,8,10,15H2,1-3H3
• InChIKey: BXOBZOXGGGZCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8242859
• LogD (pH = 7.4): 2.5365229
• Log P: 5.0428877
• 摩尔折射率: 123.8545 cm^3
• 极化性: 50.711613 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.94
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6