1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase编号: 706722
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(c2nc(no2)C)CC)ccc1)N(C)C
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-5-13(14-16-10(2)19-25-14)18-15(22)17-11-7-6-8-12(9-11)20-26(23,24)21(3)4/h6-9,13,20H,5H2,1-4H3,(H2,17,18,22)
• InChIKey: PFISVBOXNGRZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 10.728808
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0326726
• LogD (pH = 7.4): 1.03249
• Log P: 1.0326762
• 摩尔折射率: 97.9437 cm^3
• 极化性: 37.133682 Å^3
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.5
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5