N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 553641
• 分子式: C29H30N4O5S
• 平均质量: 546.6373
• 单一同位素质量: 546.19369108
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H30N4O5S/c1-18-30-22(16-39-18)29(34)33(14-19-6-7-24-26(12-19)38-17-37-24)15-20-13-21-23(35-2)8-9-25(36-3)27(21)31-28(20)32-10-4-5-11-32/h6-9,12-13,16H,4-5,10-11,14-15,17H2,1-3H3
• InChIKey: NIQRDVLRWLSFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.437901
• LogD (pH = 7.4): 4.461428
• Log P: 4.4617367
• 摩尔折射率: 148.3298 cm^3
• 极化性: 57.478687 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.16
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 6