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

• ChemBase编号: 505255
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c(oc(n1)C)c1cc(c2cc(C(OC)C)ccc2)ccc1
• Canonical SMILES: COC(c1cccc(c1)c1cccc(c1)c1nnc(o1)C)C
• InChI: InChI=1S/C18H18N2O2/c1-12(21-3)14-6-4-7-15(10-14)16-8-5-9-17(11-16)18-20-19-13(2)22-18/h4-12H,1-3H3
• InChIKey: HBHGONDGTGOECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(1-methoxyethyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{3-[3-(1-methoxyethyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-[3'-(1-methoxyethyl)biphenyl-3-yl]-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): 3.0420976
• LogD (pH = 7.4): 3.0420976
• Log P: 3.0420976
• 摩尔折射率: 97.648 cm^3
• 极化性: 34.67308 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.4
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4