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

• ChemBase编号: 646039
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(nnc(o1)C)c1c(CCOc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)OCCc1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C18H18N2O3/c1-13-19-20-18(23-13)17-9-4-3-6-14(17)10-11-22-16-8-5-7-15(12-16)21-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: COMWFSXOLJCZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-methoxyphenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{2-[2-(3-methoxyphenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{2-[2-(3-methoxyphenoxy)ethyl]phenyl}-5-methyl-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): 2.800312
• LogD (pH = 7.4): 2.8003123
• Log P: 2.8003123
• 摩尔折射率: 98.8199 cm^3
• 极化性: 33.869476 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: 2.16
• LOG S: -3.31
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6