3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 386578
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1c(NC(=O)NCc2cc(no2)CC(C)C)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)8-12-9-13(24-20-12)10-18-16(21)19-14-6-4-5-7-15(14)25(22,23)17-3/h4-7,9,11,17H,8,10H2,1-3H3,(H2,18,19,21)
• InChIKey: UBTLUYOEYJMLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea
• 别名: 2-[({[(3-isobutylisoxazol-5-yl)methyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.717954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5032808
• LogD (pH = 7.4): 1.501459
• Log P: 1.503307
• 摩尔折射率: 95.8491 cm^3
• 极化性: 36.403584 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6