6-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 685689
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12C(C(=O)NCc3c4c(cnc3C)CNCC4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1c(C)ncc2c1CCNC2)F
• InChI: InChI=1S/C20H21FN4O2/c1-11-17(14-4-5-22-8-12(14)9-23-11)10-24-20(27)16-7-19(26)25-18-3-2-13(21)6-15(16)18/h2-3,6,9,16,22H,4-5,7-8,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: NFZPMOWDNPKSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.811353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4936433
• LogD (pH = 7.4): -0.96140575
• Log P: 0.535207
• 摩尔折射率: 100.9659 cm^3
• 极化性: 37.592953 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -1.9
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3