1-(2-chloro-4,6-dimethylphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase编号: 560060
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(cc(cc1C)C)Cl
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H17ClN4O3/c1-8-6-9(2)12(11(15)7-8)17-14(20)16-4-5-21-13-10(3)18-22-19-13/h6-7H,4-5H2,1-3H3,(H2,16,17,20)
• InChIKey: VUDMLIBUPOBVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• 别名: N-(2-chloro-4,6-dimethylphenyl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.497007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6906967
• LogD (pH = 7.4): 2.6906934
• Log P: 2.6906967
• 摩尔折射率: 85.2094 cm^3
• 极化性: 30.873978 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.06
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5