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

• ChemBase编号: 661371
• 分子式: C20H15F2N3O4
• 平均质量: 399.3476064
• 单一同位素质量: 399.10306242
• SMILES: c12c(noc2CCN(C(=O)Nc2cc3c(OCO3)cc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15F2N3O4/c21-14-3-1-11(7-15(14)22)19-13-9-25(6-5-16(13)29-24-19)20(26)23-12-2-4-17-18(8-12)28-10-27-17/h1-4,7-8H,5-6,9-10H2,(H,23,26)
• InChIKey: NVFPRRKUZODMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0866823
• LogD (pH = 7.4): 3.086682
• Log P: 3.0866826
• 摩尔折射率: 99.7071 cm^3
• 极化性: 37.724953 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.18
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2