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

• ChemBase编号: 714235
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c12c(n(c(c1CC(=O)N)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: NC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c1-12-14(9-17(20)23)18-15(10-19(2,3)11-16(18)22)21(12)13-7-5-4-6-8-13/h13H,4-11H2,1-3H3,(H2,20,23)
• InChIKey: CGCVKJJAQWRHDI-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)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.365725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7654822
• LogD (pH = 7.4): 2.7654822
• Log P: 2.7654822
• 摩尔折射率: 92.3311 cm^3
• 极化性: 35.301273 Å^3
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.4
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 3