2-methoxy-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 458984
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nnc(o1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1nnc(o1)C
• InChI: InChI=1S/C14H11N5O3/c1-8-17-18-12(22-8)7-19-4-3-11-10(14(19)20)5-9(6-15)13(16-11)21-2/h3-5H,7H2,1-2H3
• InChIKey: CXQIBSOWGYQSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24107909
• LogD (pH = 7.4): -0.24107905
• Log P: -0.24107905
• 摩尔折射率: 77.5327 cm^3
• 极化性: 27.843746 Å^3
• 极化表面积: 105.14 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.93
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 3