N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 528464
• 分子式: C27H29N3O2S2
• 平均质量: 491.66806
• 单一同位素质量: 491.17011918
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cccs1)CCN(C)C
• InChI: InChI=1S/C27H29N3O2S2/c1-29(2)13-14-30(27(31)25-6-5-15-34-25)18-21-16-20-9-12-23(33-4)17-24(20)28-26(21)19-7-10-22(32-3)11-8-19/h5-12,15-17H,13-14,18H2,1-4H3
• InChIKey: FIPCZXOLWSXNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7321486
• LogD (pH = 7.4): 4.4900846
• Log P: 5.5885134
• 摩尔折射率: 142.359 cm^3
• 极化性: 57.16245 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.34
• LOG S: -3.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6