2-fluoro-6-(2-methylquinolin-5-yl)benzamide

• ChemBase编号: 499326
• 分子式: C17H13FN2O
• 平均质量: 280.2963232
• 单一同位素质量: 280.10119127
• SMILES: c1(c(c2c3c(nc(cc3)C)ccc2)cccc1F)C(=O)N
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cccc(c1C(=O)N)F
• InChI: InChI=1S/C17H13FN2O/c1-10-8-9-12-11(4-3-7-15(12)20-10)13-5-2-6-14(18)16(13)17(19)21/h2-9H,1H3,(H2,19,21)
• InChIKey: OLOVEJCTWCTYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-(2-methylquinolin-5-yl)benzamide
• IUPAC传统名: 2-fluoro-6-(2-methylquinolin-5-yl)benzamide
• 别名: 2-fluoro-6-(2-methylquinolin-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.236974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7887483
• LogD (pH = 7.4): 2.9011915
• Log P: 2.9028382
• 摩尔折射率: 79.0018 cm^3
• 极化性: 32.164974 Å^3
• 极化表面积: 55.98 Å^2