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

• ChemBase编号: 827167
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c12c(n(c(c1CC(=O)NCCNC(=O)C)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCCNC(=O)C
• InChI: InChI=1S/C23H35N3O3/c1-15-18(12-21(29)25-11-10-24-16(2)27)22-19(13-23(3,4)14-20(22)28)26(15)17-8-6-5-7-9-17/h17H,5-14H2,1-4H3,(H,24,27)(H,25,29)
• InChIKey: XLAJIIZYIOLFED-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-acetamidoethyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(2-acetamidoethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-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: 15.238759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0110211
• LogD (pH = 7.4): 2.0110211
• Log P: 2.0110211
• 摩尔折射率: 114.6214 cm^3
• 极化性: 43.884274 Å^3
• 极化表面积: 80.2 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.28
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6