2,5-dioxo-6-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 537388
• 分子式: C18H12F3N3O2
• 平均质量: 359.3019896
• 单一同位素质量: 359.0881613
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1c(C(F)(F)F)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H12F3N3O2/c19-18(20,21)14-4-2-1-3-11(14)5-7-24-8-6-15-13(17(24)26)9-12(10-22)16(25)23-15/h1-4,6,8-9H,5,7H2,(H,23,25)
• InChIKey: BAZWZAUDUXSFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.8405695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9114711
• LogD (pH = 7.4): 1.8979701
• Log P: 1.9116467
• 摩尔折射率: 90.0046 cm^3
• 极化性: 31.81907 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.04
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 3