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

• ChemBase编号: 560183
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)13-23-21(26)12-18-16(3)24(14-17-8-5-4-6-9-17)19-10-7-11-20(25)22(18)19/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,23,26)
• InChIKey: RRQVCSGVEMVUCK-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-methylpropyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 15.667513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5715978
• LogD (pH = 7.4): 3.5715978
• Log P: 3.5715978
• 摩尔折射率: 105.5467 cm^3
• 极化性: 40.10424 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.28
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5