1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea

• ChemBase编号: 5597
• 分子式: C15H12ClFN2O4
• 平均质量: 338.7181832
• 单一同位素质量: 338.04696277
• SMILES: COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O
• InChI: InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
• InChIKey: RFOBTYLRURSVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
• IUPAC传统名: 1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
• 别名: N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

登记号

• PubChem SID: 160969025; 99444439
• PubChem CID: 9547901

理论计算性质

JChem

• Acid pKa: 7.1890197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.996813
• LogD (pH = 7.4): 2.593273
• Log P: 3.0057034
• 摩尔折射率: 83.2994 cm^3
• 极化性: 30.656744 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -4.48
• 溶解度: 1.13e-02 g/l

详细说明

DrugBank - DB07968

Drug information: experimental