6-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 701669
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc2c(OC(C2)C)cc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C19H15N3O3/c1-11-6-13-7-12(2-3-17(13)25-11)10-22-5-4-16-15(19(22)24)8-14(9-20)18(23)21-16/h2-5,7-8,11H,6,10H2,1H3,(H,21,23)
• InChIKey: VENJIVNUQBLGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0437537
• LogD (pH = 7.4): 1.0302473
• Log P: 1.0439293
• 摩尔折射率: 93.4675 cm^3
• 极化性: 34.231064 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 2