2,6-difluoro-4-methoxy-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase编号: 690195
• 分子式: C16H12F2N2O3
• 平均质量: 318.2748864
• 单一同位素质量: 318.08159869
• SMILES: c1(C(=O)Nc2cc3c(NC(=O)C3)cc2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C16H12F2N2O3/c1-23-10-6-11(17)15(12(18)7-10)16(22)19-9-2-3-13-8(4-9)5-14(21)20-13/h2-4,6-7H,5H2,1H3,(H,19,22)(H,20,21)
• InChIKey: STJVJRSHPIAMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• 别名: 2,6-difluoro-4-methoxy-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.744806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2916653
• LogD (pH = 7.4): 2.291481
• Log P: 2.2916677
• 摩尔折射率: 82.0144 cm^3
• 极化性: 29.08217 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.07
• LOG S: -2.43
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3