1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase编号: 429475
• 分子式: C12H16ClFN2O3
• 平均质量: 290.7184432
• 单一同位素质量: 290.08334828
• SMILES: c1(NC(=O)NCCOCCO)c(cc(c(c1)C)F)Cl
• Canonical SMILES: Cc1cc(NC(=O)NCCOCCO)c(cc1F)Cl
• InChI: InChI=1S/C12H16ClFN2O3/c1-8-6-11(9(13)7-10(8)14)16-12(18)15-2-4-19-5-3-17/h6-7,17H,2-5H2,1H3,(H2,15,16,18)
• InChIKey: QPYKGIJIAVAHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(2-hydroxyethoxy)ethyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(2-hydroxyethoxy)ethyl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[2-(2-hydroxyethoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.336713
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6241771
• LogD (pH = 7.4): 1.6241724
• Log P: 1.6241772
• 摩尔折射率: 71.8926 cm^3
• 极化性: 26.664589 Å^3
• 极化表面积: 70.59 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: 3
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6