2-fluoro-4-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase编号: 453858
• 分子式: C16H13FN2O2
• 平均质量: 284.2850232
• 单一同位素质量: 284.09610589
• SMILES: c1(C(=O)Nc2cc3c(NC(=O)C3)cc2)c(cc(cc1)C)F
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C16H13FN2O2/c1-9-2-4-12(13(17)6-9)16(21)18-11-3-5-14-10(7-11)8-15(20)19-14/h2-7H,8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: PPGRGHBPSRNHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC传统名: 2-fluoro-4-methyl-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• 别名: 2-fluoro-4-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.602081
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8200583
• LogD (pH = 7.4): 2.8200557
• Log P: 2.8200583
• 摩尔折射率: 80.376 cm^3
• 极化性: 28.53082 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 1.65
• LOG S: -2.68
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2