2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 579129
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-14-16(11-19(25)22(4)5)20-17(12-21(2,3)13-18(20)24)23(14)15-9-7-6-8-10-15/h15H,6-13H2,1-5H3
• InChIKey: CDMRVTVTBFZWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N,N-dimethylacetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.378239
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2128344
• LogD (pH = 7.4): 3.2128344
• Log P: 3.2128344
• 摩尔折射率: 102.1245 cm^3
• 极化性: 38.984314 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.92
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3