2-(dimethylamino)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase编号: 386892
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)Nc2cc3c(NC(=O)C3)cc2)c(N(C)C)cccc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C17H17N3O2/c1-20(2)15-6-4-3-5-13(15)17(22)18-12-7-8-14-11(9-12)10-16(21)19-14/h3-9H,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: BEQNVGHJQDYXBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1053505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2718065
• LogD (pH = 7.4): 2.2719758
• Log P: 2.2719789
• 摩尔折射率: 89.547 cm^3
• 极化性: 31.904362 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.7
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3