N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 465078
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H21FN4O3/c1-4-24(10-16-22-18(27-23-16)7-11(2)3)19(26)14-9-17(25)21-15-6-5-12(20)8-13(14)15/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,25)
• InChIKey: PDFUHMTVROPJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0798988
• LogD (pH = 7.4): 3.0798988
• Log P: 3.0798993
• 摩尔折射率: 100.8156 cm^3
• 极化性: 36.460857 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6