6-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 383613
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(no1)Cc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H15N5O3/c21-12-14-11-15-16(22-19(14)26)6-8-25(20(15)27)9-7-18-23-17(24-28-18)10-13-4-2-1-3-5-13/h1-6,8,11H,7,9-10H2,(H,22,26)
• InChIKey: GUNDGDNVQFXIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• LOG S: -3.49
• 极化表面积: 117.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.01

JChem

• 摩尔折射率: 103.2647 cm^3
• 极化性: 37.177864 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.840568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6000948
• LogD (pH = 7.4): 1.5861613
• Log P: 1.6002759