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

• ChemBase编号: 710391
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C17H16FN3O2S/c18-11-4-5-12-13(10-15(22)21-14(12)9-11)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: IKLTYAFAVCGDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-2-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8422654
• LogD (pH = 7.4): 1.8457906
• Log P: 1.8458364
• 摩尔折射率: 92.5688 cm^3
• 极化性: 34.50494 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: 1.68
• LOG S: -3.15
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5