2-{4-[2-(3-methoxyphenoxy)ethyl]phenyl}-1,3,4-oxadiazole

• ChemBase编号: 366382
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(nnco1)c1ccc(cc1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCc1ccc(cc1)c1nnco1
• InChI: InChI=1S/C17H16N2O3/c1-20-15-3-2-4-16(11-15)21-10-9-13-5-7-14(8-6-13)17-19-18-12-22-17/h2-8,11-12H,9-10H2,1H3
• InChIKey: IWDKTQPYVYDFEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6772475
• LogD (pH = 7.4): 2.6772475
• Log P: 2.6772475
• 摩尔折射率: 94.3792 cm^3
• 极化性: 32.105804 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.84
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6