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

• ChemBase编号: 694464
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: n1c(oc(n1)C)c1cc(c2cc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C15H13N3O/c1-10-8-13(6-7-16-10)12-4-3-5-14(9-12)15-18-17-11(2)19-15/h3-9H,1-2H3
• InChIKey: GQQJEBSSUKMWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2639465
• LogD (pH = 7.4): 1.6548029
• Log P: 1.6634436
• 摩尔折射率: 84.0967 cm^3
• 极化性: 29.32251 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.23
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2