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

• ChemBase编号: 792184
• 分子式: C14H14ClF3N4O2
• 平均质量: 362.7347696
• 单一同位素质量: 362.07573805
• SMILES: c1(C(F)(F)F)c(NC(=O)N(Cc2nc(no2)C)CC)ccc(c1)Cl
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C(F)(F)F)Cl)Cc1onc(n1)C
• InChI: InChI=1S/C14H14ClF3N4O2/c1-3-22(7-12-19-8(2)21-24-12)13(23)20-11-5-4-9(15)6-10(11)14(16,17)18/h4-6H,3,7H2,1-2H3,(H,20,23)
• InChIKey: IDYSIRQHBZPAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.100031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5209534
• LogD (pH = 7.4): 3.5209453
• Log P: 3.5209537
• 摩尔折射率: 84.0983 cm^3
• 极化性: 29.782532 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: 3.5
• LOG S: -4.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5