4-fluoro-N-{2-[(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}benzamide

• ChemBase编号: 559811
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c12C(C(=O)NCCNC(=O)c3ccc(cc3)F)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C19H17F2N3O3/c20-12-3-1-11(2-4-12)18(26)22-7-8-23-19(27)15-10-17(25)24-16-6-5-13(21)9-14(15)16/h1-6,9,15H,7-8,10H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: JEEHWQMFKOOPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)formamido]ethyl}benzamide
• 别名: 6-fluoro-N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.568848
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3175377
• LogD (pH = 7.4): 1.3175377
• Log P: 1.3175379
• 摩尔折射率: 95.6416 cm^3
• 极化性: 34.949345 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5