6-[3-(3,4-diethoxyphenyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 337235
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCn2ccc3c(c2=O)cc(c(=O)[nH]3)C#N)ccc1OCC
• InChI: InChI=1S/C22H23N3O4/c1-3-28-19-8-7-15(12-20(19)29-4-2)6-5-10-25-11-9-18-17(22(25)27)13-16(14-23)21(26)24-18/h7-9,11-13H,3-6,10H2,1-2H3,(H,24,26)
• InChIKey: VDUGFKSPBMWYII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8764647
• LogD (pH = 7.4): 1.8629639
• Log P: 1.8766403
• 摩尔折射率: 111.0555 cm^3
• 极化性: 41.240208 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.85
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 8