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

• ChemBase编号: 406896
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1c(oc(n1)C)c1cc(ccc1)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCc1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C19H20N2O3/c1-14-20-21-19(24-14)16-9-5-7-15(13-16)8-6-12-23-18-11-4-3-10-17(18)22-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3
• InChIKey: BEGWLMOWLPOTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methoxyphenoxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{3-[3-(2-methoxyphenoxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{3-[3-(2-methoxyphenoxy)propyl]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): 3.244881
• LogD (pH = 7.4): 3.244881
• Log P: 3.244881
• 摩尔折射率: 103.4209 cm^3
• 极化性: 35.71352 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.01
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7