{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine

• ChemBase编号: 861216
• 分子式: C23H22N2OS2
• 平均质量: 406.56358
• 单一同位素质量: 406.11735533
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1sccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNCc1cccs1
• InChI: InChI=1S/C23H22N2OS2/c1-26-19-8-5-16(6-9-19)23-18(14-24-15-21-4-3-11-28-21)12-17-7-10-20(27-2)13-22(17)25-23/h3-13,24H,14-15H2,1-2H3
• InChIKey: FKUUAVKIQATYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• 别名: 1-[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8387892
• LogD (pH = 7.4): 4.373135
• Log P: 5.8302255
• 摩尔折射率: 118.7161 cm^3
• 极化性: 48.847996 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.07
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5