6-[2-(benzyloxy)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 823150
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCOCc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCOCc1ccccc1
• InChI: InChI=1S/C18H15N3O3/c19-11-14-10-15-16(20-17(14)22)6-7-21(18(15)23)8-9-24-12-13-4-2-1-3-5-13/h1-7,10H,8-9,12H2,(H,20,22)
• InChIKey: NZZFDZPLAOIRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69798595
• LogD (pH = 7.4): 0.6844836
• Log P: 0.6981616
• 摩尔折射率: 90.3194 cm^3
• 极化性: 33.208267 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 5