3-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

• ChemBase编号: 369657
• 分子式: C17H11F2N3O2
• 平均质量: 327.2849464
• 单一同位素质量: 327.08193305
• SMILES: c1(nc(c(o1)C)COc1c(C#N)nccc1)c1c(c(F)ccc1)F
• Canonical SMILES: N#Cc1ncccc1OCc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C17H11F2N3O2/c1-10-14(9-23-15-6-3-7-21-13(15)8-20)22-17(24-10)11-4-2-5-12(18)16(11)19/h2-7H,9H2,1H3
• InChIKey: YGGWTAUACWQCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• IUPAC传统名: 3-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• 别名: 3-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0974057
• LogD (pH = 7.4): 3.0974202
• Log P: 3.0974205
• 摩尔折射率: 91.1978 cm^3
• 极化性: 30.817291 Å^3
• 极化表面积: 71.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.59
• 极化表面积: 71.94 Å^2