N-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 847269
• 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)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1sc(nc1C)C)C
• InChI: InChI=1S/C17H16FN3OS/c1-9-6-14(13-5-4-12(18)7-15(13)20-9)17(22)19-8-16-10(2)21-11(3)23-16/h4-7H,8H2,1-3H3,(H,19,22)
• InChIKey: NXXMQWMGLLCAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.856511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.246577
• LogD (pH = 7.4): 2.2493932
• Log P: 2.2494292
• 摩尔折射率: 87.3996 cm^3
• 极化性: 33.932896 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.18
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3