2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 454327
• 分子式: C13H15FN4O5S
• 平均质量: 358.3454032
• 单一同位素质量: 358.07471882
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(no2)COC)c(cc1)F)N
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H15FN4O5S/c1-22-7-11-17-12(23-18-11)4-5-16-13(19)9-6-8(24(15,20)21)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: CNKDNXAORCXPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.551632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.010353163
• LogD (pH = 7.4): -0.013106466
• Log P: -0.010317901
• 摩尔折射率: 82.7403 cm^3
• 极化性: 31.211323 Å^3
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.46
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 7