1-(2-chloro-4-fluoro-5-methylphenyl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 543959
• 分子式: C16H20ClFN4O
• 平均质量: 338.8076032
• 单一同位素质量: 338.13096718
• SMILES: n1(c(ncc1)CC)CCCNC(=O)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C16H20ClFN4O/c1-3-15-19-6-8-22(15)7-4-5-20-16(23)21-14-9-11(2)13(18)10-12(14)17/h6,8-10H,3-5,7H2,1-2H3,(H2,20,21,23)
• InChIKey: OSGMDMFKOMEYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3476925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1572695
• LogD (pH = 7.4): 2.9537122
• Log P: 3.151742
• 摩尔折射率: 90.4303 cm^3
• 极化性: 33.411976 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6