7-fluoro-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 434293
• 分子式: C16H16FN3O2S2
• 平均质量: 365.4455432
• 单一同位素质量: 365.06679699
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C16H16FN3O2S2/c1-23-8-15-19-10(7-24-15)6-18-16(22)12-5-14(21)20-13-4-9(17)2-3-11(12)13/h2-4,7,12H,5-6,8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: ZWOKHZQKZFPZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.637827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.500126
• LogD (pH = 7.4): 1.500173
• Log P: 1.500176
• 摩尔折射率: 93.5808 cm^3
• 极化性: 35.08525 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.16
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5