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

• ChemBase编号: 479872
• 分子式: C17H16FN5O2S
• 平均质量: 373.4046432
• 单一同位素质量: 373.100874
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1cn2c(n1)sc(n2)C)F
• InChI: InChI=1S/C17H16FN5O2S/c1-9-22-23-8-11(20-17(23)26-9)4-5-19-16(25)13-7-15(24)21-14-3-2-10(18)6-12(13)14/h2-3,6,8,13H,4-5,7H2,1H3,(H,19,25)(H,21,24)
• InChIKey: OIWBQMGGCROQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.734855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2709526
• LogD (pH = 7.4): 1.2742305
• Log P: 1.2742726
• 摩尔折射率: 116.1427 cm^3
• 极化性: 34.98948 Å^3
• 极化表面积: 88.39 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: 0.62
• LOG S: -2.45
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4