1-(2-chloro-5-fluorophenyl)-3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 864450
• 分子式: C14H16ClFN4O2
• 平均质量: 326.7538432
• 单一同位素质量: 326.09458167
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(ccc1Cl)F)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(F)ccc1Cl)Cc1onc(n1)CC
• InChI: InChI=1S/C14H16ClFN4O2/c1-3-12-18-13(22-19-12)8-20(4-2)14(21)17-11-7-9(16)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,17,21)
• InChIKey: CZMNTFZKDBGOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4385703
• LogD (pH = 7.4): 3.4385521
• Log P: 3.4385705
• 摩尔折射率: 82.9679 cm^3
• 极化性: 30.049805 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5