N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 835406
• 分子式: C28H30FN3O4S
• 平均质量: 523.6189032
• 单一同位素质量: 523.19410568
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1sccc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cccs1)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C28H30FN3O4S/c1-31(2)27-19(15-21-22(30-27)16-23(34-3)26(36-5)25(21)35-4)17-32(28(33)24-7-6-14-37-24)13-12-18-8-10-20(29)11-9-18/h6-11,14-16H,12-13,17H2,1-5H3
• InChIKey: BUZQAQGHTXFWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.213804
• LogD (pH = 7.4): 5.3487773
• Log P: 5.4515715
• 摩尔折射率: 144.0693 cm^3
• 极化性: 55.184284 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.95
• LOG S: -6.28
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6