N-{2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 451371
• 分子式: C15H15F2N3O4S
• 平均质量: 371.3591064
• 单一同位素质量: 371.07513342
• SMILES: c12c(noc1CCN(C2)C(=O)CNS(=O)(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H15F2N3O4S/c1-25(22,23)18-7-14(21)20-5-4-13-10(8-20)15(19-24-13)9-2-3-11(16)12(17)6-9/h2-3,6,18H,4-5,7-8H2,1H3
• InChIKey: BAJRORYYQOSBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.960775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05450794
• LogD (pH = 7.4): -0.055550616
• Log P: -0.054494385
• 摩尔折射率: 85.2129 cm^3
• 极化性: 33.639126 Å^3
• 极化表面积: 92.51 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: -0.03
• LOG S: -3.19
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3