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

• ChemBase编号: 361880
• 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)c1cnccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1onc(c1)c1cccnc1)F
• InChI: InChI=1S/C19H15FN4O3/c20-12-3-4-16-14(6-12)15(8-18(25)23-16)19(26)22-10-13-7-17(24-27-13)11-2-1-5-21-9-11/h1-7,9,15H,8,10H2,(H,22,26)(H,23,25)
• InChIKey: VSRBJBYPXZPIDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.391674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1072068
• LogD (pH = 7.4): 1.1230115
• Log P: 1.1232216
• 摩尔折射率: 95.9005 cm^3
• 极化性: 36.537197 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: 0.02
• LOG S: -3.2
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4