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

• ChemBase编号: 621874
• 分子式: C16H18F4N4O2
• 平均质量: 374.3333328
• 单一同位素质量: 374.13658872
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H18F4N4O2/c1-4-13-22-23-14(26-13)8-24(9(2)3)15(25)21-12-6-10(16(18,19)20)5-11(17)7-12/h5-7,9H,4,8H2,1-3H3,(H,21,25)
• InChIKey: LTPJLNWXLQNPMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.613487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.721376
• LogD (pH = 7.4): 2.7213736
• Log P: 2.721376
• 摩尔折射率: 88.6814 cm^3
• 极化性: 31.251509 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6