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

• ChemBase编号: 334613
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(C)C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C)C
• InChI: InChI=1S/C23H30N2O2/c1-16(2)14-24(4)22(27)13-19-17(3)25(15-18-9-6-5-7-10-18)20-11-8-12-21(26)23(19)20/h5-7,9-10,16H,8,11-15H2,1-4H3
• InChIKey: GPOMYHQEGRQOHQ-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-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-isobutyl-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.91

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7952738
• LogD (pH = 7.4): 3.795274
• Log P: 3.795274
• 摩尔折射率: 110.4434 cm^3
• 极化性: 41.947872 Å^3
• 极化表面积: 42.31 Å^2