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

• ChemBase编号: 713544
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC1)C
• InChI: InChI=1S/C17H22N2O/c1-4-15-11(3)14-8-10(2)7-13(16(14)19-15)9-18-17(20)12-5-6-12/h7-8,12,19H,4-6,9H2,1-3H3,(H,18,20)
• InChIKey: IKFJNTIONFKAMF-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]cyclopropanecarboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.018385
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.5453455
• LogD (pH = 7.4): 3.5453455
• Log P: 3.5453455
• 摩尔折射率: 82.217 cm^3
• 极化性: 32.37922 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.68
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4