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

• ChemBase编号: 480570
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: c1(c(snn1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C(C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1snnc1C(C)C)F
• InChI: InChI=1S/C16H17FN4O2S/c1-8(2)15-13(24-21-20-15)7-18-16(23)11-6-14(22)19-12-4-3-9(17)5-10(11)12/h3-5,8,11H,6-7H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: GTYZDCZNZKNEIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.596622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1193404
• LogD (pH = 7.4): 2.119341
• Log P: 2.1193411
• 摩尔折射率: 89.8487 cm^3
• 极化性: 32.969734 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: 1.4
• LOG S: -2.94
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4