6-[(3-methoxy-2-propoxyphenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 686008
• 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)Cc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(OC)cccc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H19N3O4/c1-3-9-27-18-13(5-4-6-17(18)26-2)12-23-8-7-16-15(20(23)25)10-14(11-21)19(24)22-16/h4-8,10H,3,9,12H2,1-2H3,(H,22,24)
• InChIKey: BTEHGSOALZEANG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3089492
• LogD (pH = 7.4): 1.2954428
• Log P: 1.309125
• 摩尔折射率: 101.4749 cm^3
• 极化性: 37.565792 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.93
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6