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

• ChemBase编号: 676128
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)Nc2c(cc(cc2)Cl)CC)cc1
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24ClN3O2/c1-2-16-13-18(22)9-10-19(16)24-21(27)23-14-15-5-7-17(8-6-15)20(26)25-11-3-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,27)
• InChIKey: VCGHJXJTKHGUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632545
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0913844
• LogD (pH = 7.4): 4.0913844
• Log P: 4.0913844
• 摩尔折射率: 109.9668 cm^3
• 极化性: 40.875935 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5