N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 848782
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: n1c(c(sc1C)CNC(=O)c1nc2c(F)cccc2cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H16FN3OS/c1-3-13-15(23-10(2)20-13)9-19-17(22)14-8-7-11-5-4-6-12(18)16(11)21-14/h4-8H,3,9H2,1-2H3,(H,19,22)
• InChIKey: OTRBVLHEQGXMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.835233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.203079
• LogD (pH = 7.4): 3.204428
• Log P: 3.2044451
• 摩尔折射率: 87.063 cm^3
• 极化性: 34.017902 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4