2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 652299
• 分子式: C14H16FN3O5S
• 平均质量: 357.3573432
• 单一同位素质量: 357.07946985
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O5S/c1-16-24(20,21)7-6-17-14(19)12-8-23-13(18-12)9-22-11-4-2-10(15)3-5-11/h2-5,8,16H,6-7,9H2,1H3,(H,17,19)
• InChIKey: QRWMNNKAZPERAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-{2-[(methylamino)sulfonyl]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.54
• 极化表面积: 110.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.574938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17293538
• LogD (pH = 7.4): -0.17296077
• Log P: -0.17293505
• 摩尔折射率: 82.1081 cm^3
• 极化性: 32.030163 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7