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

• ChemBase编号: 543471
• 分子式: C15H15FN4O2S2
• 平均质量: 366.4336032
• 单一同位素质量: 366.06204596
• SMILES: s1c(nnc1C)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSc1nnc(s1)C)F
• InChI: InChI=1S/C15H15FN4O2S2/c1-8-19-20-15(24-8)23-5-4-17-14(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: XHKKXWYUCGENJR-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)sulfanyl]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)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.648639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0514097
• LogD (pH = 7.4): 1.0514119
• Log P: 1.0514121
• 摩尔折射率: 93.6574 cm^3
• 极化性: 34.217392 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5