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

• ChemBase编号: 686881
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1(CC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1(C)CC1)C
• InChI: InChI=1S/C18H24N2O/c1-5-15-12(3)14-9-11(2)8-13(16(14)20-15)10-19-17(21)18(4)6-7-18/h8-9,20H,5-7,10H2,1-4H3,(H,19,21)
• InChIKey: XTFABJUOAVURDS-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]-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylcyclopropane-1-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.9961605
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.10136
• LogD (pH = 7.4): 4.10136
• Log P: 4.10136
• 摩尔折射率: 86.718 cm^3
• 极化性: 34.225567 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: 3.48
• LOG S: -4.25
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4