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

• ChemBase编号: 572820
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)Cl
• InChI: InChI=1S/C19H16ClN3O3/c1-2-7-26-17-4-3-14(20)8-13(17)11-23-6-5-16-15(19(23)25)9-12(10-21)18(24)22-16/h3-6,8-9H,2,7,11H2,1H3,(H,22,24)
• InChIKey: PMGZHDAQXGCYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-chloro-2-propoxyphenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(5-chloro-2-propoxyphenyl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(5-chloro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0706651
• LogD (pH = 7.4): 2.0571587
• Log P: 2.0708408
• 摩尔折射率: 99.8165 cm^3
• 极化性: 36.923553 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.71
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 5