N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 390380
• 分子式: C28H27ClN4O2S
• 平均质量: 519.05758
• 单一同位素质量: 518.1543248
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCCN1CCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C28H27ClN4O2S/c1-19-5-2-6-21(13-19)27-22(14-20-8-9-23(29)15-24(20)31-27)17-33(28(35)25-16-30-18-36-25)12-4-11-32-10-3-7-26(32)34/h2,5-6,8-9,13-16,18H,3-4,7,10-12,17H2,1H3
• InChIKey: GEDCJFWEKWAVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6269784
• LogD (pH = 7.4): 4.627633
• Log P: 4.6276417
• 摩尔折射率: 143.1174 cm^3
• 极化性: 56.944485 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: 4.67
• LOG S: -4.65
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8