N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 765506
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(C1)(C)C)(C(=O)NCCc1nc[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H23N3O2/c1-17(2)11-18(17,13-4-6-15(23-3)7-5-13)16(22)20-9-8-14-10-19-12-21-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: JDANWAPJKAYVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.09966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2277849
• LogD (pH = 7.4): 1.964858
• Log P: 2.0168848
• 摩尔折射率: 88.5893 cm^3
• 极化性: 34.46105 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6