3-cyano-N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 378461
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: n1c(onc1COC)CN(C(=O)c1cc(C#N)cc(c1)F)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc(F)cc(c1)C#N)CC
• InChI: InChI=1S/C15H15FN4O3/c1-3-20(8-14-18-13(9-22-2)19-23-14)15(21)11-4-10(7-17)5-12(16)6-11/h4-6H,3,8-9H2,1-2H3
• InChIKey: DKEBLBPHCZHDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 3-cyano-N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5675076
• LogD (pH = 7.4): 1.5675077
• Log P: 1.5675077
• 摩尔折射率: 81.2499 cm^3
• 极化性: 29.422323 Å^3
• 极化表面积: 92.25 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6