N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 704062
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C25H31N5O4S/c1-28(2)24-17(13-18-19(33-3)8-9-20(34-4)23(18)27-24)15-30(25(32)21-14-26-16-35-21)12-6-11-29-10-5-7-22(29)31/h8-9,13-14,16H,5-7,10-12,15H2,1-4H3
• InChIKey: ZECZAHZBRQMRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.43
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.29

JChem

• 摩尔折射率: 136.1757 cm^3
• 极化性: 52.25158 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8365611
• LogD (pH = 7.4): 1.8638984
• Log P: 1.8642586