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

• ChemBase编号: 737686
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c12c(noc2CCN(C1)C(C(=O)O)C)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H14F2N2O3/c1-8(15(20)21)19-5-4-13-10(7-19)14(18-22-13)9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
• InChIKey: FBHHBOWKQUETRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
• 别名: 2-[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: 1.4916205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34691602
• LogD (pH = 7.4): -0.37356365
• Log P: -0.34675032
• 摩尔折射率: 75.1157 cm^3
• 极化性: 28.967392 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: 1.53
• LOG S: -4.83
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3