N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 777370
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: c12C(C(=O)NCCCc3nc(sc3)N)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1csc(n1)N)F
• InChI: InChI=1S/C16H17FN4O2S/c17-9-3-4-13-11(6-9)12(7-14(22)21-13)15(23)19-5-1-2-10-8-24-16(18)20-10/h3-4,6,8,12H,1-2,5,7H2,(H2,18,20)(H,19,23)(H,21,22)
• InChIKey: DASPDVJWIJBFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806579
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.082256
• LogD (pH = 7.4): 1.1436883
• Log P: 1.1445346
• 摩尔折射率: 90.288 cm^3
• 极化性: 33.176147 Å^3
• 极化表面积: 97.11 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: 3
• Log P: 0.83
• LOG S: -2.45
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5