4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 485903
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: c12c(noc1CCN(C2)C(=O)CCCS(=O)(=O)N)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H18FN3O4S/c17-13-5-2-1-4-11(13)16-12-10-20(8-7-14(12)24-19-16)15(21)6-3-9-25(18,22)23/h1-2,4-5H,3,6-10H2,(H2,18,22,23)
• InChIKey: BYFYNMZBFAOHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25699037
• LogD (pH = 7.4): 0.25697154
• Log P: 0.25699076
• 摩尔折射率: 89.678 cm^3
• 极化性: 35.697098 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.4
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 5