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

• ChemBase编号: 687024
• 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)C1(CC1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)C2(C)CC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N2O/c1-10-7-13(9-18-16(20)17(4)5-6-17)15-14(8-10)11(2)12(3)19-15/h7-8,19H,5-6,9H2,1-4H3,(H,18,20)
• InChIKey: ZLGOZSRYVFOEHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.978238
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.5788374
• LogD (pH = 7.4): 3.5788374
• Log P: 3.5788374
• 摩尔折射率: 82.194 cm^3
• 极化性: 32.37969 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: 2.95
• LOG S: -3.69
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3