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

• ChemBase编号: 684838
• 分子式: C15H15FN4O2S
• 平均质量: 334.3686032
• 单一同位素质量: 334.08997496
• SMILES: c12C(C(=O)NCCc3nnc(s3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1nnc(s1)C)F
• InChI: InChI=1S/C15H15FN4O2S/c1-8-19-20-14(23-8)4-5-17-15(22)11-7-13(21)18-12-3-2-9(16)6-10(11)12/h2-3,6,11H,4-5,7H2,1H3,(H,17,22)(H,18,21)
• InChIKey: OUZNFEOYMQOCPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23155889
• LogD (pH = 7.4): 0.23156163
• Log P: 0.23156187
• 摩尔折射率: 85.772 cm^3
• 极化性: 31.137043 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: 0.16
• LOG S: -3.08
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4