1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(thiophen-3-yl)propan-2-yl]urea

• ChemBase编号: 697871
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(Cc2cscc2)C)c(cc1)C)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C16H20N2O3S2/c1-11-4-5-14(23(3,20)21)9-15(11)18-16(19)17-12(2)8-13-6-7-22-10-13/h4-7,9-10,12H,8H2,1-3H3,(H2,17,18,19)
• InChIKey: WUBQSJVYAWGKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(thiophen-3-yl)propan-2-yl]urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(thiophen-3-yl)propan-2-yl]urea
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-[1-methyl-2-(3-thienyl)ethyl]urea

理论计算性质

Provided by Chembridge

• LOG S: -3.33
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.83

JChem

• 摩尔折射率: 94.4314 cm^3
• 极化性: 36.045887 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.159256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.664968
• LogD (pH = 7.4): 2.6649673
• Log P: 2.664968