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

• ChemBase编号: 468475
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H19FN4O2/c1-11-17(14-4-5-22-8-12(14)9-23-11)10-24-20(27)16-7-19(26)25-18-6-13(21)2-3-15(16)18/h2-3,6-7,9,22H,4-5,8,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: KFAUSRQGUGOEJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1447697
• LogD (pH = 7.4): -0.61252725
• Log P: 0.88407314
• 摩尔折射率: 101.8185 cm^3
• 极化性: 37.41317 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: 0.59
• LOG S: -1.07
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3