4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 581772
• 分子式: C15H17FN4O5S
• 平均质量: 384.3826832
• 单一同位素质量: 384.09036888
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O5S/c16-11-2-1-3-12(8-11)24-10-14-18-13(9-25-14)15(21)19-4-6-20(7-5-19)26(17,22)23/h1-3,8-9H,4-7,10H2,(H2,17,22,23)
• InChIKey: QIPFUWKANKLJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide
• 别名: 4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50535196
• LogD (pH = 7.4): -0.5053884
• Log P: -0.5053515
• 摩尔折射率: 88.5834 cm^3
• 极化性: 34.67079 Å^3
• 极化表面积: 118.97 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: 6
• 质子供体: 1
• Log P: -2.43
• LOG S: -1.24
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 4