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

• ChemBase编号: 492389
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(sc2)C(C)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H23N3O3S2/c1-11(2)16-19-13(10-24-16)7-8-18-17(21)20-15-9-14(25(4,22)23)6-5-12(15)3/h5-6,9-11H,7-8H2,1-4H3,(H2,18,20,21)
• InChIKey: ACQOCZDUYBCUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC传统名: 3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.179877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.521969
• LogD (pH = 7.4): 2.5231385
• Log P: 2.523154
• 摩尔折射率: 101.1795 cm^3
• 极化性: 38.787914 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6