1-(4-chloro-2,6-dimethylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 333230
• 分子式: C14H19ClN4O2
• 平均质量: 310.77926
• 单一同位素质量: 310.11965355
• SMILES: C1(=O)N(CCNC(=O)Nc2c(cc(cc2C)Cl)C)CCN1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCCN1CCNC1=O
• InChI: InChI=1S/C14H19ClN4O2/c1-9-7-11(15)8-10(2)12(9)18-13(20)16-3-5-19-6-4-17-14(19)21/h7-8H,3-6H2,1-2H3,(H,17,21)(H2,16,18,20)
• InChIKey: VOUOWJUBKKHTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2,6-dimethylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-chloro-2,6-dimethylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(4-chloro-2,6-dimethylphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.332479
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6961186
• LogD (pH = 7.4): 1.6961181
• Log P: 1.6961186
• 摩尔折射率: 83.2763 cm^3
• 极化性: 30.78743 Å^3
• 极化表面积: 73.47 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: 2.66
• LOG S: -3.74
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4