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

• ChemBase编号: 614570
• 分子式: C15H13N5O4
• 平均质量: 327.29482
• 单一同位素质量: 327.09675392
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C15H13N5O4/c1-22-8-13-18-12(19-24-13)7-20-4-3-11-10(15(20)21)5-9(6-16)14(17-11)23-2/h3-5H,7-8H2,1-2H3
• InChIKey: CGPDWMYMLYUUAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0554061
• LogD (pH = 7.4): 1.0554061
• Log P: 1.0554061
• 摩尔折射率: 83.8603 cm^3
• 极化性: 30.4855 Å^3
• 极化表面积: 114.37 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: 8
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.01
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 5