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

• ChemBase编号: 372810
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CCOC)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CCOC)C
• InChI: InChI=1S/C20H32N2O3/c1-7-8-22-14(2)15(11-18(24)21(5)9-10-25-6)19-16(22)12-20(3,4)13-17(19)23/h7-13H2,1-6H3
• InChIKey: UPAKAXLTCKQEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-methyl-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: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2459188
• LogD (pH = 7.4): 2.2459188
• Log P: 2.2459188
• 摩尔折射率: 101.4264 cm^3
• 极化性: 38.56701 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 3.12
• LOG S: -3.83
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4