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

• ChemBase编号: 389785
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(onc1CC)CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: CCc1noc(n1)CCNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H21FN4O3/c1-3-14-21-17(25-22-14)8-9-19-15(23)6-7-16(24)20-13-10-11(2)4-5-12(13)18/h4-5,10H,3,6-9H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XHTJNDPLLGXOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.957337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2534137
• LogD (pH = 7.4): 2.2534025
• Log P: 2.253414
• 摩尔折射率: 92.2972 cm^3
• 极化性: 33.635464 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.43
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8