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

• ChemBase编号: 562726
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H19FN4O2/c1-11-15(13-5-6-22-7-12(13)8-23-11)9-25-20(27)16-10-24-18-14(19(16)26)3-2-4-17(18)21/h2-4,8,10,22H,5-7,9H2,1H3,(H,24,26)(H,25,27)
• InChIKey: XTXCGROPUSSPMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.124797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.413982
• LogD (pH = 7.4): -0.092101544
• Log P: 0.03274758
• 摩尔折射率: 101.6331 cm^3
• 极化性: 37.342625 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: 1.59
• LOG S: -1.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3