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

• ChemBase编号: 350423
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c12c(n(c(c1CC(=O)NCC(O)CO)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-14-17(9-20(28)23-12-16(26)13-25)21-18(10-22(2,3)11-19(21)27)24(14)15-7-5-4-6-8-15/h15-16,25-26H,4-13H2,1-3H3,(H,23,28)
• InChIKey: FXDBVHPHAPNJCU-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-(2,3-dihydroxypropyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(2,3-dihydroxypropyl)acetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.98017
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6687213
• LogD (pH = 7.4): 1.6687212
• Log P: 1.6687213
• 摩尔折射率: 109.4826 cm^3
• 极化性: 42.08271 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.73
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6