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

• ChemBase编号: 515614
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CC)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CC)C
• InChI: InChI=1S/C19H30N2O2/c1-7-9-21-13(3)14(10-17(23)20(6)8-2)18-15(21)11-19(4,5)12-16(18)22/h7-12H2,1-6H3
• InChIKey: KFSHNNCPZZXNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-ethyl-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.649702
• LogD (pH = 7.4): 2.649702
• Log P: 2.649702
• 摩尔折射率: 95.1315 cm^3
• 极化性: 36.029785 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.27
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2