3-(5-methanesulfonyl-2-methylphenyl)-1-[3-(4-methoxyphenyl)propyl]urea

• ChemBase编号: 746361
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCc2ccc(cc2)OC)c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-6-11-17(26(3,23)24)13-18(14)21-19(22)20-12-4-5-15-7-9-16(25-2)10-8-15/h6-11,13H,4-5,12H2,1-3H3,(H2,20,21,22)
• InChIKey: OQZMEIRDHLKWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methanesulfonyl-2-methylphenyl)-1-[3-(4-methoxyphenyl)propyl]urea
• IUPAC传统名: 3-(5-methanesulfonyl-2-methylphenyl)-1-[3-(4-methoxyphenyl)propyl]urea
• 别名: N-[3-(4-methoxyphenyl)propyl]-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.181997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7548482
• LogD (pH = 7.4): 2.7548478
• Log P: 2.7548485
• 摩尔折射率: 103.971 cm^3
• 极化性: 39.88955 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.78
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7