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

• ChemBase编号: 582799
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c12C(C(=O)NCCc3ccncc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1ccncc1)F
• InChI: InChI=1S/C17H16FN3O2/c18-12-1-2-15-13(9-12)14(10-16(22)21-15)17(23)20-8-5-11-3-6-19-7-4-11/h1-4,6-7,9,14H,5,8,10H2,(H,20,23)(H,21,22)
• InChIKey: MTJGVOOPXHTPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9779656
• LogD (pH = 7.4): 1.0925243
• Log P: 1.0942607
• 摩尔折射率: 84.5718 cm^3
• 极化性: 31.437502 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: 0.72
• LOG S: -0.8
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4