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

• ChemBase编号: 830552
• 分子式: C14H13FN2O3
• 平均质量: 276.2630232
• 单一同位素质量: 276.09102051
• SMILES: c12c(noc1CCN(C2)CC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C14H13FN2O3/c15-10-3-1-2-9(6-10)14-11-7-17(8-13(18)19)5-4-12(11)20-16-14/h1-3,6H,4-5,7-8H2,(H,18,19)
• InChIKey: VGDOUVLYWKKQKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6400868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0504344
• LogD (pH = 7.4): -1.0849193
• Log P: -1.0502249
• 摩尔折射率: 70.4054 cm^3
• 极化性: 27.39354 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.43
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3