N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 617341
• 分子式: C29H29ClN4O2S
• 平均质量: 533.08416
• 单一同位素质量: 532.16997487
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1cc(ccc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H29ClN4O2S/c1-19-6-3-7-22(14-19)28-23(15-21-9-10-24(30)16-25(21)32-28)17-34(29(36)26-18-37-20(2)31-26)13-5-12-33-11-4-8-27(33)35/h3,6-7,9-10,14-16,18H,4-5,8,11-13,17H2,1-2H3
• InChIKey: BQZXCOLTDKOJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-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): 5.003455
• LogD (pH = 7.4): 5.004109
• Log P: 5.004117
• 摩尔折射率: 147.402 cm^3
• 极化性: 58.70008 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: 5.17
• LOG S: -5.15
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8