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

• ChemBase编号: 518957
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(c2nc(no2)CCOC)C)c(cc1)C)N
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N5O5S/c1-9-4-5-11(26(16,22)23)8-12(9)18-15(21)17-10(2)14-19-13(20-25-14)6-7-24-3/h4-5,8,10H,6-7H2,1-3H3,(H2,16,22,23)(H2,17,18,21)
• InChIKey: FVLXNLOSLJDCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315656
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1489561
• LogD (pH = 7.4): 1.1484804
• Log P: 1.1489621
• 摩尔折射率: 96.5203 cm^3
• 极化性: 36.249676 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: -0.51
• LOG S: -2.87
• 极化表面积: 149.44 Å^2
• 可自由旋转的化学键: 7