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

• ChemBase编号: 390191
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](Cc1ccccc1)O)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H19FN2O3/c22-17-9-5-4-8-15(17)20-16-13-24(11-10-19(16)27-23-20)21(26)18(25)12-14-6-2-1-3-7-14/h1-9,18,25H,10-13H2/t18-/m0/s1
• InChIKey: OOTNBFVEBMGOOL-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.079037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8208907
• LogD (pH = 7.4): 2.8208897
• Log P: 2.8208907
• 摩尔折射率: 99.4071 cm^3
• 极化性: 38.661106 Å^3
• 极化表面积: 66.57 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: 3.04
• LOG S: -4.47
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4