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

• ChemBase编号: 539429
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(cs2)C(C)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-10(2)14-9-24-15(19-14)6-7-18-16(21)20-13-8-12(25(17,22)23)5-4-11(13)3/h4-5,8-10H,6-7H2,1-3H3,(H2,17,22,23)(H2,18,20,21)
• InChIKey: XBOPQQDLQKOLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2886631
• LogD (pH = 7.4): 2.2884068
• Log P: 2.2888763
• 摩尔折射率: 99.3338 cm^3
• 极化性: 38.108986 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: 1.97
• LOG S: -3.67
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 6