1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea

• ChemBase编号: 381769
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(Nc1ccc(Cl)cc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c14-10-2-4-11(5-3-10)16-12(18)15-8-13(9-17)6-1-7-13/h2-5,17H,1,6-9H2,(H2,15,16,18)
• InChIKey: VNCQVXDNSIWDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea
• IUPAC传统名: 1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea
• 别名: N-(4-chlorophenyl)-N'-{[1-(hydroxymethyl)cyclobutyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.53531
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.027507
• LogD (pH = 7.4): 2.0275068
• Log P: 2.027507
• 摩尔折射率: 72.015 cm^3
• 极化性: 27.334572 Å^3
• 极化表面积: 61.36 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: 2
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4