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

• ChemBase编号: 730372
• 分子式: C27H24ClFN4O2S
• 平均质量: 523.0214632
• 单一同位素质量: 522.12925293
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C27H24ClFN4O2S/c28-21-5-1-4-19(13-21)26-20(12-18-7-8-22(29)14-23(18)31-26)16-33(27(35)24-15-30-17-36-24)11-3-10-32-9-2-6-25(32)34/h1,4-5,7-8,12-15,17H,2-3,6,9-11,16H2
• InChIKey: JEUYHVAPIQMPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-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): 4.25673
• LogD (pH = 7.4): 4.25692
• Log P: 4.2569222
• 摩尔折射率: 138.2926 cm^3
• 极化性: 54.835453 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: 4.32
• LOG S: -4.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8