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

• ChemBase编号: 679752
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c12c(noc1CCN(C2)CC[C@H](c1ccccc1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C21H21FN2O2/c22-17-8-4-7-16(13-17)21-18-14-24(12-10-20(18)26-23-21)11-9-19(25)15-5-2-1-3-6-15/h1-8,13,19,25H,9-12,14H2/t19-/m1/s1
• InChIKey: DIWIKKLBAFFBLI-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol
• IUPAC传统名: (1R)-3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-phenylpropan-1-ol
• 别名: (1R)-3-[3-(3-fluorophenyl)-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): 0.6670255
• LogD (pH = 7.4): 2.4407024
• Log P: 3.3402517
• 摩尔折射率: 99.7613 cm^3
• 极化性: 38.88683 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: 2.31
• LOG S: -2.73
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5