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

• ChemBase编号: 693397
• 分子式: C17H13FN2O
• 平均质量: 280.2963232
• 单一同位素质量: 280.10119127
• SMILES: c1(cc(c2c3c(nccc3)ccc2C)ccc1F)C(=O)N
• Canonical SMILES: Cc1ccc2c(c1c1ccc(c(c1)C(=O)N)F)cccn2
• InChI: InChI=1S/C17H13FN2O/c1-10-4-7-15-12(3-2-8-20-15)16(10)11-5-6-14(18)13(9-11)17(19)21/h2-9H,1H3,(H2,19,21)
• InChIKey: NKHBNKGXVAAHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2413783
• LogD (pH = 7.4): 3.2843122
• Log P: 3.2848895
• 摩尔折射率: 79.4515 cm^3
• 极化性: 32.158264 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.47
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2