2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 855758
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c12c(noc1CCN(C2)Cc1ncc(c(c1)O)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cnc(cc1O)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-26-18-8-22-12(7-16(18)25)9-24-5-4-17-13(10-24)19(23-27-17)11-2-3-14(20)15(21)6-11/h2-3,6-8H,4-5,9-10H2,1H3,(H,22,25)
• InChIKey: JOJDBZUDWWZHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.412404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0984223
• LogD (pH = 7.4): 2.4462545
• Log P: 2.4558916
• 摩尔折射率: 94.9148 cm^3
• 极化性: 36.537193 Å^3
• 极化表面积: 71.62 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: 1
• Log P: -0.55
• LOG S: -0.44
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4