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

• ChemBase编号: 655857
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c12c(noc1CCN(C2)CC[C@@H](c1ccccc1)O)c1cc(c(cc1)F)F
• Canonical SMILES: O[C@H](c1ccccc1)CCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F2N2O2/c22-17-7-6-15(12-18(17)23)21-16-13-25(11-9-20(16)27-24-21)10-8-19(26)14-4-2-1-3-5-14/h1-7,12,19,26H,8-11,13H2/t19-/m0/s1
• InChIKey: UOQWCQXOZFZJSX-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9131731
• LogD (pH = 7.4): 2.685682
• Log P: 3.4829535
• 摩尔折射率: 99.9777 cm^3
• 极化性: 38.546352 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.74
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5