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

• ChemBase编号: 793330
• 分子式: C15H19ClN4O4S
• 平均质量: 386.85376
• 单一同位素质量: 386.08155379
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2noc(c2)C(C)C)C)c(cc1)Cl)N
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C15H19ClN4O4S/c1-9(2)14-6-10(19-24-14)8-20(3)15(21)18-13-7-11(25(17,22)23)4-5-12(13)16/h4-7,9H,8H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: BNHKEXNQQDEAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: 4-chloro-3-({[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.560807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7923508
• LogD (pH = 7.4): 1.7897371
• Log P: 1.7923852
• 摩尔折射率: 96.0315 cm^3
• 极化性: 36.53059 Å^3
• 极化表面积: 118.53 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.53
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 5