6-fluoro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 729555
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: C1(C(=O)N(Cc2nc(on2)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1noc(n1)C)C)F
• InChI: InChI=1S/C15H15FN4O3/c1-8-17-13(19-23-8)7-20(2)15(22)11-6-14(21)18-12-4-3-9(16)5-10(11)12/h3-5,11H,6-7H2,1-2H3,(H,18,21)
• InChIKey: RJEJHCWIZFXRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8749994
• LogD (pH = 7.4): 0.8749993
• Log P: 0.8749994
• 摩尔折射率: 81.4379 cm^3
• 极化性: 29.353577 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3