4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 590637
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c12c(noc2CCN(C1)c1c(c(ncc1)OC)C#N)c1cc(F)ccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H15FN4O2/c1-25-19-14(10-21)16(5-7-22-19)24-8-6-17-15(11-24)18(23-26-17)12-3-2-4-13(20)9-12/h2-5,7,9H,6,8,11H2,1H3
• InChIKey: FQBLALRLZJDBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1506028
• LogD (pH = 7.4): 3.1524603
• Log P: 3.152484
• 摩尔折射率: 95.1607 cm^3
• 极化性: 35.835266 Å^3
• 极化表面积: 75.18 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: 3.09
• LOG S: -4.66
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3