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

• ChemBase编号: 672277
• 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)NCc2nc(sc2)CCC)c(cc1)C)N
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-3-4-14-18-11(9-23-14)8-17-15(20)19-13-7-12(24(16,21)22)6-5-10(13)2/h5-7,9H,3-4,8H2,1-2H3,(H2,16,21,22)(H2,17,19,20)
• InChIKey: WDQCGLWYNZJXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.31573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9527045
• LogD (pH = 7.4): 1.9529698
• Log P: 1.9534459
• 摩尔折射率: 94.6609 cm^3
• 极化性: 36.279842 Å^3
• 极化表面积: 114.18 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: 4
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 6