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

• ChemBase编号: 353872
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C1(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C18H21N3O/c1-4-15-12(3)14-8-11(2)7-13(16(14)21-15)9-20-17(22)18(10-19)5-6-18/h7-8,21H,4-6,9H2,1-3H3,(H,20,22)
• InChIKey: NLNQNWZAHKEWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.096171
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3509915
• LogD (pH = 7.4): 3.3502276
• Log P: 3.3510013
• 摩尔折射率: 87.4145 cm^3
• 极化性: 34.0389 Å^3
• 极化表面积: 68.68 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: 2
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.29
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4