5-{2-[2-(3-methoxyphenyl)ethyl]phenyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 551129
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1c(onc1C1COCC1)c1c(CCc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C21H22N2O3/c1-24-18-7-4-5-15(13-18)9-10-16-6-2-3-8-19(16)21-22-20(23-26-21)17-11-12-25-14-17/h2-8,13,17H,9-12,14H2,1H3
• InChIKey: DGJOWLAMLNBVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.68828
• LogD (pH = 7.4): 4.68828
• Log P: 4.68828
• 摩尔折射率: 111.1972 cm^3
• 极化性: 38.60376 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: 4.13
• LOG S: -5.28
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6