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

• ChemBase编号: 731379
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: n1c(c(sc1C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C17H18FN3O2S/c1-3-13-15(24-9(2)20-13)8-19-17(23)12-7-16(22)21-14-5-4-10(18)6-11(12)14/h4-6,12H,3,7-8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OQHLFKZYQNSFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.766498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7681082
• LogD (pH = 7.4): 1.7694575
• Log P: 1.7694749
• 摩尔折射率: 90.6253 cm^3
• 极化性: 33.68947 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.2
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4