2-(5-{[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 612381
• 分子式: C17H10ClF2N5O
• 平均质量: 373.7440064
• 单一同位素质量: 373.05419409
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(Cc2nc(no2)c2ncccc2)ccn1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1Cc1onc(n1)c1ccccn1)F)Cl
• InChI: InChI=1S/C17H10ClF2N5O/c18-10-4-5-11(19)14(15(10)20)17-22-7-8-25(17)9-13-23-16(24-26-13)12-3-1-2-6-21-12/h1-8H,9H2
• InChIKey: MLSDKADJDYIUPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.95
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.37

JChem

• 摩尔折射率: 111.6866 cm^3
• 极化性: 34.61031 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9951236
• LogD (pH = 7.4): 4.1806026
• Log P: 4.1836815