6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 862188
• 分子式: C19H15N3O5
• 平均质量: 365.3395
• 单一同位素质量: 365.1011706
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C19H15N3O5/c1-25-15-8-17-16(26-4-5-27-17)7-12(15)10-22-3-2-14-13(19(22)24)6-11(9-20)18(23)21-14/h2-3,6-8H,4-5,10H2,1H3,(H,21,23)
• InChIKey: QXOYYIWNEFIAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10042268
• LogD (pH = 7.4): 0.08691626
• Log P: 0.10059835
• 摩尔折射率: 96.6965 cm^3
• 极化性: 35.725155 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.14
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3