3-methoxy-5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridine

• ChemBase编号: 858146
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: c1(nnc(o1)C)c1c(c2cc(cnc2)OC)cccc1
• Canonical SMILES: COc1cncc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C15H13N3O2/c1-10-17-18-15(20-10)14-6-4-3-5-13(14)11-7-12(19-2)9-16-8-11/h3-9H,1-2H3
• InChIKey: KFXFWAHVUJMTTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.349332
• LogD (pH = 7.4): 1.3740752
• Log P: 1.3744022
• 摩尔折射率: 85.9684 cm^3
• 极化性: 30.059948 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.94
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3