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

• ChemBase编号: 548923
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: c12c(noc1CCN(C2)CCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C15H15FN2O3/c16-11-3-1-2-10(8-11)15-12-9-18(7-5-14(19)20)6-4-13(12)21-17-15/h1-3,8H,4-7,9H2,(H,19,20)
• InChIKey: BXEVHWUALIQLQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5210962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82008094
• LogD (pH = 7.4): -0.856255
• Log P: -0.8186672
• 摩尔折射率: 75.1048 cm^3
• 极化性: 29.22568 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.6
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4