6-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 455749
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: c12c(=O)n(C3CC(=O)N(C3)c3c(OC)cccc3)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H16N4O4/c1-28-17-5-3-2-4-16(17)24-11-13(9-18(24)25)23-7-6-15-14(20(23)27)8-12(10-21)19(26)22-15/h2-8,13H,9,11H2,1H3,(H,22,26)
• InChIKey: OFBUFAHFAPWXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.84039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23557682
• LogD (pH = 7.4): -0.24908336
• Log P: -0.23540115
• 摩尔折射率: 101.0049 cm^3
• 极化性: 37.3941 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.19
• 极化表面积: 108.19 Å^2
• 可自由旋转的化学键: 3