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

• ChemBase编号: 410734
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c12c(n(c(c1CC(=O)NCC1OCCC1)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C24H36N2O3/c1-16-19(12-22(28)25-15-18-10-7-11-29-18)23-20(13-24(2,3)14-21(23)27)26(16)17-8-5-4-6-9-17/h17-18H,4-15H2,1-3H3,(H,25,28)
• InChIKey: FDBAQUHTTDSYFR-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.717185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4077473
• LogD (pH = 7.4): 3.4077473
• Log P: 3.4077473
• 摩尔折射率: 115.4825 cm^3
• 极化性: 44.474903 Å^3
• 极化表面积: 60.33 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: 1
• Log P: 3.48
• LOG S: -5.09
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5