1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 736235
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)CCc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H19FN2O3/c23-17-8-4-7-16(13-17)21-18-14-25(12-11-20(18)28-24-21)22(27)19(26)10-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
• InChIKey: CNTVZRBWXWICRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-oxo-4-phenyl-2-butanone

理论计算性质

JChem

• Acid pKa: 19.454906
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9811761
• LogD (pH = 7.4): 3.9811764
• Log P: 3.9811764
• 摩尔折射率: 103.2609 cm^3
• 极化性: 39.949677 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 3.09
• LOG S: -5.0
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5