1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 842014
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2nc(sc2)C)C)c(cc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-10-5-6-12(18-24(4,21)22)7-14(10)17-15(20)19(3)8-13-9-23-11(2)16-13/h5-7,9,18H,8H2,1-4H3,(H,17,20)
• InChIKey: HDENVRAADDSALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-{4-methyl-3-[({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.025984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79813415
• LogD (pH = 7.4): 0.7982043
• Log P: 0.79912585
• 摩尔折射率: 94.855 cm^3
• 极化性: 36.3094 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4