6-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 365097
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H19N3O4/c1-12(2)27-17-5-4-13(8-18(17)26-3)11-23-7-6-16-15(20(23)25)9-14(10-21)19(24)22-16/h4-9,12H,11H2,1-3H3,(H,22,24)
• InChIKey: RPAQIZHQECQIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(4-isopropoxy-3-methoxyphenyl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(4-isopropoxy-3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2030019
• LogD (pH = 7.4): 1.1894954
• Log P: 1.2031776
• 摩尔折射率: 101.3697 cm^3
• 极化性: 37.56542 Å^3
• 极化表面积: 91.66 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.78
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5