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

• ChemBase编号: 863167
• 分子式: C16H14FN5O2S
• 平均质量: 359.3780632
• 单一同位素质量: 359.08522393
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cn2c(n1)sc(n2)C)F
• InChI: InChI=1S/C16H14FN5O2S/c1-8-21-22-7-10(19-16(22)25-8)6-18-15(24)12-5-14(23)20-13-3-2-9(17)4-11(12)13/h2-4,7,12H,5-6H2,1H3,(H,18,24)(H,20,23)
• InChIKey: NNLSNBRQXVCQAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0355726
• LogD (pH = 7.4): 1.037236
• Log P: 1.0372598
• 摩尔折射率: 111.4433 cm^3
• 极化性: 33.167297 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 3