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

• ChemBase编号: 788635
• 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)CCNS(=O)(=O)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H18FN3O4S/c1-25(22,23)18-8-6-15(21)20-9-7-14-12(10-20)16(19-24-14)11-4-2-3-5-13(11)17/h2-5,18H,6-10H2,1H3
• InChIKey: LXRRCEKWOVILKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03981558
• LogD (pH = 7.4): 0.039757907
• Log P: 0.039816417
• 摩尔折射率: 89.6959 cm^3
• 极化性: 35.697098 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4