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

• ChemBase编号: 783724
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCOCc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CCOCc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-14-19-20-18(22-14)17-9-7-15(8-10-17)11-12-21-13-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
• InChIKey: AGDFGLNYTABYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(benzyloxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{4-[2-(benzyloxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{4-[2-(benzyloxy)ethyl]phenyl}-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): 2.9914315
• LogD (pH = 7.4): 2.9914315
• Log P: 2.9914315
• 摩尔折射率: 97.4606 cm^3
• 极化性: 33.210087 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.53
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6