2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 314571
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC)Cc1ccccc1
• Canonical SMILES: CNC(=O)CC1(Cc2ccccc2)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C19H20N2O2/c1-20-17(22)13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)21(2)18(19)23/h3-11H,12-13H2,1-2H3,(H,20,22)
• InChIKey: OREYAEFQSCTOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.829409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1545498
• LogD (pH = 7.4): 2.1545498
• Log P: 2.1545498
• 摩尔折射率: 89.4576 cm^3
• 极化性: 34.48509 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4