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

• ChemBase编号: 695548
• 分子式: C15H12ClN3O2
• 平均质量: 301.72768
• 单一同位素质量: 301.06180432
• SMILES: c1(nnc(o1)C)c1c(c2c(cnc(c2)OC)Cl)cccc1
• Canonical SMILES: COc1ncc(c(c1)c1ccccc1c1nnc(o1)C)Cl
• InChI: InChI=1S/C15H12ClN3O2/c1-9-18-19-15(21-9)11-6-4-3-5-10(11)12-7-14(20-2)17-8-13(12)16/h3-8H,1-2H3
• InChIKey: MDFUTJKFCDFRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridine
• IUPAC传统名: 5-chloro-2-methoxy-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridine
• 别名: 5-chloro-2-methoxy-4-[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): 2.5728917
• LogD (pH = 7.4): 2.5729043
• Log P: 2.5729043
• 摩尔折射率: 91.0867 cm^3
• 极化性: 31.935522 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: 1.9
• LOG S: -3.02
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3