2-(2-phenyl-1H-imidazol-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 379776
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C18H18N4O/c23-17(20-11-8-15-6-9-19-10-7-15)14-22-13-12-21-18(22)16-4-2-1-3-5-16/h1-7,9-10,12-13H,8,11,14H2,(H,20,23)
• InChIKey: JCJGFYDJEVKGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.241404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1147175
• LogD (pH = 7.4): 1.7729783
• Log P: 1.7934008
• 摩尔折射率: 99.0253 cm^3
• 极化性: 34.682888 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.05
• LOG S: -1.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6