N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide

• ChemBase编号: 395766
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(C)C)C
• InChI: InChI=1S/C17H24N2O/c1-6-15-12(5)14-8-11(4)7-13(16(14)19-15)9-18-17(20)10(2)3/h7-8,10,19H,6,9H2,1-5H3,(H,18,20)
• InChIKey: GTBLBKLQTSFGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.1405
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.0090714
• LogD (pH = 7.4): 4.0090714
• Log P: 4.0090714
• 摩尔折射率: 84.0192 cm^3
• 极化性: 33.119312 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.14
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4