3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 545246
• 分子式: C13H17N5O5S
• 平均质量: 355.36958
• 单一同位素质量: 355.09503967
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2nc(no2)COC)cc1)N
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H17N5O5S/c1-22-8-11-17-12(23-18-11)6-7-15-13(19)16-9-2-4-10(5-3-9)24(14,20)21/h2-5H,6-8H2,1H3,(H2,14,20,21)(H2,15,16,19)
• InChIKey: KNPIOFVKZXTWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(4-sulfamoylphenyl)urea
• 别名: 4-{[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)carbonyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.248347
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12465237
• LogD (pH = 7.4): 0.12409703
• Log P: 0.12465946
• 摩尔折射率: 86.9852 cm^3
• 极化性: 32.754078 Å^3
• 极化表面积: 149.44 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: 3
• Log P: -0.38
• LOG S: -2.78
• 极化表面积: 149.44 Å^2
• 可自由旋转的化学键: 7