8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 384955
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H17FN4O2S/c19-14-5-3-4-12-15(14)20-9-13(16(12)24)17(25)21-8-11-10-26-18(22-11)23-6-1-2-7-23/h3-5,9-10H,1-2,6-8H2,(H,20,24)(H,21,25)
• InChIKey: OVHJRCLYOJHFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.126947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7494278
• LogD (pH = 7.4): 2.3395407
• Log P: 2.7594376
• 摩尔折射率: 98.77 cm^3
• 极化性: 35.863224 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4