N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 749841
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: C1(NC(=O)Cc2ccncc2)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O/c1-14-2-4-16(5-3-14)13-18(8-9-18)20-17(21)12-15-6-10-19-11-7-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,20,21)
• InChIKey: NGXZRDMTAHKGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(pyridin-4-yl)acetamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.403773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6126182
• LogD (pH = 7.4): 2.7242599
• Log P: 2.725944
• 摩尔折射率: 83.4372 cm^3
• 极化性: 32.325497 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.62
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5