3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 594475
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2sc(nc2C)CC)c(cc1)C)N
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-4-14-18-10(3)13(23-14)8-17-15(20)19-12-7-11(24(16,21)22)6-5-9(12)2/h5-7H,4,8H2,1-3H3,(H2,16,21,22)(H2,17,19,20)
• InChIKey: RDAQDRRZSUXQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-[({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6899549
• LogD (pH = 7.4): 1.6907322
• Log P: 1.6912149
• 摩尔折射率: 94.9577 cm^3
• 极化性: 36.20145 Å^3
• 极化表面积: 114.18 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: 1.09
• LOG S: -2.82
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5