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

• ChemBase编号: 491850
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: C1(C(=O)N(Cc2nc(no2)CC)CC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19FN4O3/c1-3-14-20-16(25-21-14)9-22(4-2)17(24)12-8-15(23)19-13-6-5-10(18)7-11(12)13/h5-7,12H,3-4,8-9H2,1-2H3,(H,19,23)
• InChIKey: RKTLAZUGAVKCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8737534
• LogD (pH = 7.4): 1.8737533
• Log P: 1.8737534
• 摩尔折射率: 90.8134 cm^3
• 极化性: 32.994537 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.7
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5