2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-ethyl-N-methylacetamide

• ChemBase编号: 362691
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-4-22(3)20(25)13-17-15(2)23(14-16-9-6-5-7-10-16)18-11-8-12-19(24)21(17)18/h5-7,9-10H,4,8,11-14H2,1-3H3
• InChIKey: ABRIWDUFOOOZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-ethyl-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-ethyl-N-methylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9077787
• LogD (pH = 7.4): 2.9077787
• Log P: 2.9077787
• 摩尔折射率: 101.4478 cm^3
• 极化性: 38.260906 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4