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

• ChemBase编号: 517959
• 分子式: C15H15FN4O2S
• 平均质量: 334.3686032
• 单一同位素质量: 334.08997496
• SMILES: n1nc(sc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C15H15FN4O2S/c1-2-13-19-20-14(23-13)7-17-15(22)10-6-12(21)18-11-4-3-8(16)5-9(10)11/h3-5,10H,2,6-7H2,1H3,(H,17,22)(H,18,21)
• InChIKey: FTKOQCQDPQVNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.004814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.695083
• LogD (pH = 7.4): 0.6950754
• Log P: 0.695085
• 摩尔折射率: 85.6995 cm^3
• 极化性: 31.137535 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.13
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4