3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]but-2-enamide

• ChemBase编号: 501658
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C=C(C)C)C
• Canonical SMILES: CC(=CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C17H22N2O/c1-10(2)6-16(20)18-9-14-7-11(3)8-15-12(4)13(5)19-17(14)15/h6-8,19H,9H2,1-5H3,(H,18,20)
• InChIKey: XMFHAIMJLIYPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]but-2-enamide
• IUPAC传统名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]but-2-enamide
• 别名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]but-2-enamide

理论计算性质

JChem

• Acid pKa: 16.17434
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6293156
• LogD (pH = 7.4): 3.6293163
• Log P: 3.6293163
• 摩尔折射率: 84.897 cm^3
• 极化性: 32.886494 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.25
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3