7-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 732708
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H15FN4O3/c1-25(11-18-23-19(24-28-18)12-5-3-2-4-6-12)20(27)15-10-17(26)22-16-9-13(21)7-8-14(15)16/h2-10H,11H2,1H3,(H,22,26)
• InChIKey: XVAOHDYNXNPYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.988735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1963146
• LogD (pH = 7.4): 3.1963136
• Log P: 3.1963148
• 摩尔折射率: 113.0772 cm^3
• 极化性: 37.5597 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4