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

• ChemBase编号: 561595
• 分子式: C15H16FN3O4S
• 平均质量: 353.3686432
• 单一同位素质量: 353.08455523
• SMILES: c12c(noc1CCN(C2)C(=O)CNS(=O)(=O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H16FN3O4S/c1-24(21,22)17-8-14(20)19-6-5-13-12(9-19)15(18-23-13)10-3-2-4-11(16)7-10/h2-4,7,17H,5-6,8-9H2,1H3
• InChIKey: VHNMUWJNHFNSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.19720985
• LogD (pH = 7.4): -0.19825256
• Log P: -0.19719632
• 摩尔折射率: 84.9965 cm^3
• 极化性: 33.864815 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: 0.13
• LOG S: -3.2
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3