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

• ChemBase编号: 861296
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(n(c(c1CC(=O)NCC(O)C)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)O
• InChI: InChI=1S/C22H34N2O3/c1-14(25)13-23-20(27)10-17-15(2)24(16-8-6-5-7-9-16)18-11-22(3,4)12-19(26)21(17)18/h14,16,25H,5-13H2,1-4H3,(H,23,27)
• InChIKey: GSAUSYNJOOKXHI-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-hydroxypropyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(2-hydroxypropyl)acetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.147581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7156312
• LogD (pH = 7.4): 2.7156312
• Log P: 2.7156312
• 摩尔折射率: 107.9389 cm^3
• 极化性: 41.448605 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5