N-(1-hydroxy-2-methylpropan-2-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 856860
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c12c(n(c(c1CC(=O)NC(CO)(C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(CO)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-7-8-22-13(2)14(9-17(25)21-20(5,6)12-23)18-15(22)10-19(3,4)11-16(18)24/h23H,7-12H2,1-6H3,(H,21,25)
• InChIKey: IPMOUPXUQCXXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.378527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0762677
• LogD (pH = 7.4): 2.0762677
• Log P: 2.0762677
• 摩尔折射率: 100.8355 cm^3
• 极化性: 38.494957 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: 2.8
• LOG S: -4.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4