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

• ChemBase编号: 727834
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C23H36N2O3/c1-16-18(13-21(27)24(4)11-12-28-5)22-19(14-23(2,3)15-20(22)26)25(16)17-9-7-6-8-10-17/h17H,6-15H2,1-5H3
• InChIKey: MZVLYXYBLFKWNB-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.378237
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1658587
• LogD (pH = 7.4): 3.165859
• Log P: 3.165859
• 摩尔折射率: 113.168 cm^3
• 极化性: 43.361164 Å^3
• 极化表面积: 51.54 Å^2