6-fluoro-2-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 460598
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: n1c(cc(o1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)c1ncccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1onc(c1)c1ccccn1)F
• InChI: InChI=1S/C19H15FN4O3/c20-11-4-5-15-13(7-11)14(9-18(25)23-15)19(26)22-10-12-8-17(24-27-12)16-3-1-2-6-21-16/h1-8,14H,9-10H2,(H,22,26)(H,23,25)
• InChIKey: XKUYSYOGHUOESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5090632
• LogD (pH = 7.4): 1.5090683
• Log P: 1.509072
• 摩尔折射率: 95.5285 cm^3
• 极化性: 36.543243 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.15
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4