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

• ChemBase编号: 457902
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N(Cc2noc(c2)C(C)C)C)ccc1)N
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)15-8-14(19-24-15)9-20(3)16(21)18-13-6-4-5-12(7-13)10-25(17,22)23/h4-8,11H,9-10H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: KWZHCLOYBCDYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(sulfamoylmethyl)phenyl]urea
• 别名: 1-[3-({[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.943019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9504744
• LogD (pH = 7.4): 0.9503665
• Log P: 0.9504767
• 摩尔折射率: 95.8141 cm^3
• 极化性: 36.435825 Å^3
• 极化表面积: 118.53 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: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 6