7-fluoro-2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 747774
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(c(snn1)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1snnc1C(C)C)C
• InChI: InChI=1S/C17H17FN4OS/c1-9(2)16-15(24-22-21-16)8-19-17(23)13-6-10(3)20-14-7-11(18)4-5-12(13)14/h4-7,9H,8H2,1-3H3,(H,19,23)
• InChIKey: FXULIQOBRZTVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2985923
• LogD (pH = 7.4): 3.2998157
• Log P: 3.2998314
• 摩尔折射率: 91.2499 cm^3
• 极化性: 35.023968 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4