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

• ChemBase编号: 590043
• 分子式: C28H26ClFN4O2S
• 平均质量: 537.0480432
• 单一同位素质量: 536.14490299
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1cc(Cl)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C28H26ClFN4O2S/c1-18-31-25(17-37-18)28(36)34(12-4-11-33-10-3-7-26(33)35)16-21-13-19-8-9-23(30)15-24(19)32-27(21)20-5-2-6-22(29)14-20/h2,5-6,8-9,13-15,17H,3-4,7,10-12,16H2,1H3
• InChIKey: FMOQDVHAGZXTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-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): 4.6332073
• LogD (pH = 7.4): 4.633395
• Log P: 4.6333976
• 摩尔折射率: 142.5772 cm^3
• 极化性: 56.589012 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: 4.82
• LOG S: -4.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8