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

• ChemBase编号: 849099
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)F)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19FN4O2/c1-2-21(16(22)18-13-8-6-12(17)7-9-13)10-14-19-15(23-20-14)11-4-3-5-11/h6-9,11H,2-5,10H2,1H3,(H,18,22)
• InChIKey: JJBKEPUUNFVXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.662987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3608487
• LogD (pH = 7.4): 3.3608484
• Log P: 3.3608487
• 摩尔折射率: 85.5364 cm^3
• 极化性: 31.035437 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: 2.29
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5