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

• ChemBase编号: 428588
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c12c(noc2CCN(C1)C(C(=O)N)C)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H15F2N3O2/c1-8(15(18)21)20-5-4-13-10(7-20)14(19-22-13)9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,18,21)
• InChIKey: QEGDOMPRSBOEFL-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]propanamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.385056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.610244
• LogD (pH = 7.4): 1.5264534
• Log P: 1.5686606
• 摩尔折射率: 76.9379 cm^3
• 极化性: 29.62464 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.95
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3