1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(4-ethyl-1,3-thiazol-2-yl)methyl]urea

• ChemBase编号: 431911
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nc(cs2)CC)ccc1)N(C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N5O3S2/c1-4-11-10-24-14(17-11)9-16-15(21)18-12-6-5-7-13(8-12)19-25(22,23)20(2)3/h5-8,10,19H,4,9H2,1-3H3,(H2,16,18,21)
• InChIKey: LUUVHMGXMFLLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.75373363
• LogD (pH = 7.4): 0.7536799
• Log P: 0.75386196
• 摩尔折射率: 98.1121 cm^3
• 极化性: 37.911766 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.74
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 5