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

• ChemBase编号: 715964
• 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)NCCCO)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: OCCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-15-17(12-20(27)23-10-7-11-25)21-18(13-22(2,3)14-19(21)26)24(15)16-8-5-4-6-9-16/h16,25H,4-14H2,1-3H3,(H,23,27)
• InChIKey: MXOACAHWXPYIEY-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(3-hydroxypropyl)acetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.575896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.359016
• LogD (pH = 7.4): 2.359016
• Log P: 2.359016
• 摩尔折射率: 108.3855 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -5.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6