3-cyclopropyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 471439
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(noc1Cn1c(ncc1)c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1nccn1Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H14N4O/c1-2-4-12(5-3-1)15-16-8-9-19(15)10-13-17-14(18-20-13)11-6-7-11/h1-5,8-9,11H,6-7,10H2
• InChIKey: IIOZFVPLFKQPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2-phenylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4555233
• LogD (pH = 7.4): 3.0248096
• Log P: 3.0440638
• 摩尔折射率: 85.5904 cm^3
• 极化性: 28.583702 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.14
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4