5-(1-methyl-1H-imidazol-2-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole

• ChemBase编号: 340252
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(nc(C2(CC2)c2ccccc2)no1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1onc(n1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C15H14N4O/c1-19-10-9-16-12(19)13-17-14(18-20-13)15(7-8-15)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
• InChIKey: MCKRICGVADHIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-imidazol-2-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-methylimidazol-2-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-1H-imidazol-2-yl)-3-(1-phenylcyclopropyl)-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): 3.2864258
• LogD (pH = 7.4): 3.2931998
• Log P: 3.293287
• 摩尔折射率: 106.7066 cm^3
• 极化性: 27.941296 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.83
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3