{[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 399762
• 分子式: C24H23ClN2O2S
• 平均质量: 438.96962
• 单一同位素质量: 438.11687667
• SMILES: c1(nc2c(cc1CNC(c1sccc1)C)ccc(c2)Cl)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc(Cl)ccc2cc1CNC(c1cccs1)C
• InChI: InChI=1S/C24H23ClN2O2S/c1-15(22-8-5-11-30-22)26-14-17-12-16-9-10-18(25)13-20(16)27-23(17)19-6-4-7-21(28-2)24(19)29-3/h4-13,15,26H,14H2,1-3H3
• InChIKey: HJIRHJSFSAPRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[7-chloro-2-(2,3-dimethoxyphenyl)-3-quinolinyl]methyl}-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.051565
• LogD (pH = 7.4): 4.558354
• Log P: 6.0649567
• 摩尔折射率: 121.644 cm^3
• 极化性: 50.116062 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.2
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5