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

• ChemBase编号: 440774
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc(OC(CC)C)ccc1
• Canonical SMILES: CCC(Oc1cccc(c1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C20H19N3O3/c1-3-13(2)26-16-6-4-5-14(9-16)12-23-8-7-18-17(20(23)25)10-15(11-21)19(24)22-18/h4-10,13H,3,12H2,1-2H3,(H,22,24)
• InChIKey: CMTXEZAMEDTHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(butan-2-yloxy)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{[3-(sec-butoxy)phenyl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(3-sec-butoxybenzyl)-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): 1.8831955
• LogD (pH = 7.4): 1.8696891
• Log P: 1.8833712
• 摩尔折射率: 99.4305 cm^3
• 极化性: 36.86807 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: 1.47
• LOG S: -3.27
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 5