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

• ChemBase编号: 493888
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c12c(n(c(c1CC(=O)NC)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC
• InChI: InChI=1S/C17H26N2O2/c1-6-7-19-11(2)12(8-15(21)18-5)16-13(19)9-17(3,4)10-14(16)20/h6-10H2,1-5H3,(H,18,21)
• InChIKey: MCTSWFOQHDEJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: 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: 15.971551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0692182
• LogD (pH = 7.4): 2.0692182
• Log P: 2.0692182
• 摩尔折射率: 85.4862 cm^3
• 极化性: 32.34712 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 2