N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 773092
• 分子式: C27H27N3O5S
• 平均质量: 505.58538
• 单一同位素质量: 505.16714198
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1sccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccs1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H27N3O5S/c1-29(2)26-18(13-19-20(32-3)9-10-22(33-4)25(19)28-26)15-30(27(31)24-6-5-11-36-24)14-17-7-8-21-23(12-17)35-16-34-21/h5-13H,14-16H2,1-4H3
• InChIKey: GHBXKAYILAGDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.8007526
• Log P: 4.8011127
• 摩尔折射率: 138.4016 cm^3
• 极化性: 53.63379 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.773425

Provided by Chembridge

• Log P: 4.86
• LOG S: -4.45
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0