2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 758994
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(nc(on1)CNC(=O)Cn1c(ncc1)c1ccccc1)c1ncccn1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N7O2/c26-14(12-25-10-9-21-18(25)13-5-2-1-3-6-13)22-11-15-23-17(24-27-15)16-19-7-4-8-20-16/h1-10H,11-12H2,(H,22,26)
• InChIKey: QOPBSBJPQRKYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.2504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3269446
• LogD (pH = 7.4): 1.8938416
• Log P: 1.9129145
• 摩尔折射率: 128.7206 cm^3
• 极化性: 36.709904 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6