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

• ChemBase编号: 514671
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)c1cc(CN(C)C)ccc1)c2
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C18H19N3O2/c1-21(2)11-12-4-3-5-13(8-12)18(23)19-15-6-7-16-14(9-15)10-17(22)20-16/h3-9H,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: NORJSTYUJXRWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.064552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5650882
• LogD (pH = 7.4): 1.2086573
• Log P: 2.1053317
• 摩尔折射率: 93.6611 cm^3
• 极化性: 34.12727 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4