3-cyclopropyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxymethyl]-1,2,4-oxadiazole

• ChemBase编号: 767276
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(nc(no1)C)c1c(OCc2nc(no2)C2CC2)cccc1
• Canonical SMILES: Cc1noc(n1)c1ccccc1OCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H14N4O3/c1-9-16-15(22-18-9)11-4-2-3-5-12(11)20-8-13-17-14(19-21-13)10-6-7-10/h2-5,10H,6-8H2,1H3
• InChIKey: HYQIMPBHTHTAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxymethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxymethyl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.105702
• LogD (pH = 7.4): 3.1057022
• Log P: 3.1057022
• 摩尔折射率: 89.4426 cm^3
• 极化性: 29.475931 Å^3
• 极化表面积: 87.07 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.16
• 极化表面积: 87.07 Å^2