6-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 318105
• 分子式: C19H11FN4O3
• 平均质量: 362.3140432
• 单一同位素质量: 362.08151845
• SMILES: c12c(=O)n(Cc3c(=O)[nH]c4c(c3)ccc(c4)F)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H11FN4O3/c20-13-2-1-10-5-12(18(26)23-16(10)7-13)9-24-4-3-15-14(19(24)27)6-11(8-21)17(25)22-15/h1-7H,9H2,(H,22,25)(H,23,26)
• InChIKey: CYRVETHYOCSLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39368892
• LogD (pH = 7.4): 0.38018167
• Log P: 0.39386466
• 摩尔折射率: 98.0294 cm^3
• 极化性: 34.404278 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.6
• 极化表面积: 111.51 Å^2
• 可自由旋转的化学键: 2