N-benzyl-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 425613
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)NCc1ccccc1
• InChI: InChI=1S/C20H17F2N3O2/c21-16-7-6-14(10-17(16)22)19-15-12-25(9-8-18(15)27-24-19)20(26)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,23,26)
• InChIKey: DPJYCLRKQFLXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-benzyl-3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: N-benzyl-3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1703534
• LogD (pH = 7.4): 3.1703534
• Log P: 3.1703537
• 摩尔折射率: 96.9944 cm^3
• 极化性: 37.01354 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3