(1R)-2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-phenylethan-1-ol

• ChemBase编号: 665584
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c12c(noc1CCN(C2)C[C@@H](c1ccccc1)O)c1cc(c(cc1)F)F
• Canonical SMILES: O[C@H](c1ccccc1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H18F2N2O2/c21-16-7-6-14(10-17(16)22)20-15-11-24(9-8-19(15)26-23-20)12-18(25)13-4-2-1-3-5-13/h1-7,10,18,25H,8-9,11-12H2/t18-/m0/s1
• InChIKey: IYLUSKLNGJQIPC-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8451493
• LogD (pH = 7.4): 2.6180167
• Log P: 3.422994
• 摩尔折射率: 95.1123 cm^3
• 极化性: 36.709217 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.18
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4