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

• ChemBase编号: 551168
• 分子式: C19H13N5O3
• 平均质量: 359.33822
• 单一同位素质量: 359.1018393
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H13N5O3/c20-11-13-10-14-15(21-18(13)25)6-8-24(19(14)26)9-7-16-22-17(23-27-16)12-4-2-1-3-5-12/h1-6,8,10H,7,9H2,(H,21,25)
• InChIKey: GMZCDOBKXWADCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.73
• LOG S: -2.71
• 极化表面积: 117.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 109.3295 cm^3
• 极化性: 36.08495 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 4
• 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): 1.6373171
• LogD (pH = 7.4): 1.6233835
• Log P: 1.6374981