3-[2-(ethylsulfanyl)phenyl]-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea

• ChemBase编号: 611240
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)Nc2c(SCC)cccc2)cc1
• Canonical SMILES: CCSc1ccccc1NC(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O2S/c1-2-27-19-8-4-3-7-18(19)23-21(26)22-15-16-9-11-17(12-10-16)20(25)24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-15H2,1H3,(H2,22,23,26)
• InChIKey: OUAXMNLUQBZVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethylsulfanyl)phenyl]-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea
• IUPAC传统名: 3-[2-(ethylsulfanyl)phenyl]-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea
• 别名: N-[2-(ethylthio)phenyl]-N'-[4-(pyrrolidin-1-ylcarbonyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 12.5590315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4105966
• LogD (pH = 7.4): 3.410594
• Log P: 3.4105968
• 摩尔折射率: 113.0765 cm^3
• 极化性: 42.13067 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6