3-(5-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 835948
• 分子式: C19H15F2N5O2
• 平均质量: 383.3515064
• 单一同位素质量: 383.11938119
• SMILES: c1(n(C(c2nc(no2)c2cnccc2)C)ccn1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nccn1C(c1onc(n1)c1cccnc1)C)F)F
• InChI: InChI=1S/C19H15F2N5O2/c1-11(19-24-17(25-28-19)12-4-3-7-22-10-12)26-9-8-23-18(26)15-14(27-2)6-5-13(20)16(15)21/h3-11H,1-2H3
• InChIKey: TYGGBIWVLPPARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{1-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3491025
• LogD (pH = 7.4): 3.5572693
• Log P: 3.5607922
• 摩尔折射率: 118.2109 cm^3
• 极化性: 37.018955 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5