2-methyl-5-[4-(2-phenoxyethyl)phenyl]-1,3,4-oxadiazole

• ChemBase编号: 517081
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCOc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CCOc1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-13-18-19-17(21-13)15-9-7-14(8-10-15)11-12-20-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
• InChIKey: RDAFSVZCWCNYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-phenoxyethyl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-[4-(2-phenoxyethyl)phenyl]-1,3,4-oxadiazole
• 别名: 2-methyl-5-[4-(2-phenoxyethyl)phenyl]-1,3,4-oxadiazole

理论计算性质

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.26
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 92.3567 cm^3
• 极化性: 31.355442 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9579835
• LogD (pH = 7.4): 2.9579835
• Log P: 2.9579835