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

• ChemBase编号: 543783
• 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)NCCc2nc(cs2)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCc1scc(n1)C
• InChI: InChI=1S/C15H21N5O3S2/c1-11-10-24-14(17-11)7-8-16-15(21)18-12-5-4-6-13(9-12)19-25(22,23)20(2)3/h4-6,9-10,19H,7-8H2,1-3H3,(H2,16,18,21)
• InChIKey: YHMAQUAUMBTOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29004508
• LogD (pH = 7.4): 0.29015478
• Log P: 0.29033887
• 摩尔折射率: 98.1846 cm^3
• 极化性: 37.911663 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: 1.68
• LOG S: -3.43
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 5