2-methyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 488280
• 分子式: C27H28N4O2S2
• 平均质量: 504.66682
• 单一同位素质量: 504.16536816
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C27H28N4O2S2/c1-18-8-9-22-20(14-18)15-21(26(29-22)24-6-4-13-34-24)16-31(27(33)23-17-35-19(2)28-23)12-5-11-30-10-3-7-25(30)32/h4,6,8-9,13-15,17H,3,5,7,10-12,16H2,1-2H3
• InChIKey: SIFKZPUYLIIZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1766458
• LogD (pH = 7.4): 4.177213
• Log P: 4.1772203
• 摩尔折射率: 139.4871 cm^3
• 极化性: 55.498806 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.17
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8