1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 500664
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(C(=O)N(C(c2cnccc2)C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-14(15-5-4-12-20-13-15)21(2)18(22)19(10-11-19)16-6-8-17(23-3)9-7-16/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: MEZDJMKPCGLKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-(1-pyridin-3-ylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5835118
• LogD (pH = 7.4): 2.6514256
• Log P: 2.6523829
• 摩尔折射率: 89.5922 cm^3
• 极化性: 34.905647 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.8
• LOG S: -1.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5