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

• ChemBase编号: 549157
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2ccc(cc2nc1c1cscc1)OC
• InChI: InChI=1S/C24H24N2O2S/c1-27-21-5-3-4-17(12-21)8-10-25-15-20-13-18-6-7-22(28-2)14-23(18)26-24(20)19-9-11-29-16-19/h3-7,9,11-14,16,25H,8,10,15H2,1-2H3
• InChIKey: DCIMZMCQWXGBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9816552
• LogD (pH = 7.4): 2.6895382
• Log P: 5.2005587
• 摩尔折射率: 117.3913 cm^3
• 极化性: 48.228226 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.18
• LOG S: -4.89
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6