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

• ChemBase编号: 315236
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c12c(n(c(c1CC(=O)NCC=C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC=C
• InChI: InChI=1S/C19H28N2O2/c1-6-8-20-17(23)10-14-13(3)21(9-7-2)15-11-19(4,5)12-16(22)18(14)15/h6H,1,7-12H2,2-5H3,(H,20,23)
• InChIKey: JZQODTDJQSQOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(prop-2-en-1-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-allyl-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: 15.75303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.800468
• LogD (pH = 7.4): 2.800468
• Log P: 2.800468
• 摩尔折射率: 94.6489 cm^3
• 极化性: 35.788864 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 3.25
• LOG S: -4.85
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4