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

• ChemBase编号: 629583
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CC)CC
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CC)CC
• InChI: InChI=1S/C20H32N2O2/c1-7-10-22-14(4)15(11-18(24)21(8-2)9-3)19-16(22)12-20(5,6)13-17(19)23/h7-13H2,1-6H3
• InChIKey: LVMWSTOEKYACJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N,N-diethyl-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.00651
• LogD (pH = 7.4): 3.00651
• Log P: 3.00651
• 摩尔折射率: 99.8801 cm^3
• 极化性: 37.871872 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 3.81
• LOG S: -4.42
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2