N-(2-methoxyethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 753988
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: n1(c2c(c(c1C)CC(=O)NCCOC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: COCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-13(2)12-22-14(3)15(9-18(24)21-7-8-25-6)19-16(22)10-20(4,5)11-17(19)23/h13H,7-12H2,1-6H3,(H,21,24)
• InChIKey: CEAAFNZEHTXRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.764835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3872154
• LogD (pH = 7.4): 2.3872154
• Log P: 2.3872154
• 摩尔折射率: 101.0013 cm^3
• 极化性: 38.56699 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.39
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5