N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide

• ChemBase编号: 682120
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(noc1C)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C17H21FN4O3/c1-4-22(10-15-19-12(3)25-21-15)17(24)8-7-16(23)20-14-9-11(2)5-6-13(14)18/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)
• InChIKey: AAKDJRGPUOVBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide
• IUPAC传统名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide
• 别名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide

理论计算性质

JChem

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.958689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9990345
• LogD (pH = 7.4): 1.9990231
• Log P: 1.9990346
• 摩尔折射率: 92.6162 cm^3
• 极化性: 33.635246 Å^3

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.64