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

• ChemBase编号: 611173
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c12c(noc1CCN(C2)Cc1c(cc(cc1C)O)C)c1cc(c(cc1)F)F
• Canonical SMILES: Oc1cc(C)c(c(c1)C)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F2N2O2/c1-12-7-15(26)8-13(2)16(12)10-25-6-5-20-17(11-25)21(24-27-20)14-3-4-18(22)19(23)9-14/h3-4,7-9,26H,5-6,10-11H2,1-2H3
• InChIKey: FBHQMJLRISOQOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.381973 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.745064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.330114
• LogD (pH = 7.4): 4.0896945
• Log P: 4.663559
• 摩尔折射率: 101.2131 cm^3

Provided by Chembridge

• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.88