1-(4-methoxyphenyl)-2,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 410745
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1ncccc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-6-5-11-21-17(14)12-22-18(23)20(13-19(20,2)3)15-7-9-16(24-4)10-8-15/h5-11H,12-13H2,1-4H3,(H,22,23)
• InChIKey: IIWVNIOSVVONPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.854671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1361427
• LogD (pH = 7.4): 3.1933072
• Log P: 3.194091
• 摩尔折射率: 93.8194 cm^3
• 极化性: 36.672886 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5