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

• ChemBase编号: 396792
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c12c(noc1CCN(C2)CCC(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O3/c16-11-2-1-9(7-12(11)17)15-10-8-19(6-4-14(20)21)5-3-13(10)22-18-15/h1-2,7H,3-6,8H2,(H,20,21)
• InChIKey: MFKINBDABJENSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3667207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67726135
• LogD (pH = 7.4): -0.7272623
• Log P: -0.6770218
• 摩尔折射率: 75.3212 cm^3
• 极化性: 28.967394 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: 1.26
• LOG S: -4.59
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4