2-{2-[2-(4-chlorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 565456
• 分子式: C17H15ClN2O2
• 平均质量: 314.7662
• 单一同位素质量: 314.08220541
• SMILES: c1(nnc(o1)C)c1c(CCOc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)OCCc1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C17H15ClN2O2/c1-12-19-20-17(22-12)16-5-3-2-4-13(16)10-11-21-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3
• InChIKey: CJEQBHNVUSAAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-chlorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{2-[2-(4-chlorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{2-[2-(4-chlorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5620282
• LogD (pH = 7.4): 3.5620282
• Log P: 3.5620282
• 摩尔折射率: 97.1615 cm^3
• 极化性: 33.21087 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5