2-(3,5-dimethylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 373286
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(onc1COC)c1cnc(c2cc(cc(c2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H17N3O2/c1-11-6-12(2)8-14(7-11)15-5-4-13(9-18-15)17-19-16(10-21-3)20-22-17/h4-9H,10H2,1-3H3
• InChIKey: PLPOVWGNVWWEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(3,5-dimethylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(3,5-dimethylphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.936061
• LogD (pH = 7.4): 3.9373076
• Log P: 3.9373236
• 摩尔折射率: 95.5432 cm^3
• 极化性: 33.686424 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.29
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4