6-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 583649
• 分子式: C18H12FN5O2
• 平均质量: 349.3185832
• 单一同位素质量: 349.09750287
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H12FN5O2/c19-11-1-2-14-15(8-11)22-16(21-14)4-6-24-5-3-13-12(18(24)26)7-10(9-20)17(25)23-13/h1-3,5,7-8H,4,6H2,(H,21,22)(H,23,25)
• InChIKey: MIVXJWKRLRREKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.839563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21770768
• LogD (pH = 7.4): 0.46580482
• Log P: 0.48427638
• 摩尔折射率: 92.4292 cm^3
• 极化性: 34.670612 Å^3
• 极化表面积: 101.88 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: 2
• Log P: 0.14
• LOG S: -3.44
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3