6-fluoro-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 773011
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c12C(C(=O)NCCSc3ncccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSc1ccccn1)F
• InChI: InChI=1S/C17H16FN3O2S/c18-11-4-5-14-12(9-11)13(10-15(22)21-14)17(23)20-7-8-24-16-3-1-2-6-19-16/h1-6,9,13H,7-8,10H2,(H,20,23)(H,21,22)
• InChIKey: HSLUNEFARJYNIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8422654
• LogD (pH = 7.4): 1.8457911
• Log P: 1.8458364
• 摩尔折射率: 92.5688 cm^3
• 极化性: 34.504604 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: 1.54
• LOG S: -3.03
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5