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

• ChemBase编号: 431051
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1noc(c1)CC(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1noc(c1)CC(C)C
• InChI: InChI=1S/C18H18N4O3/c1-11(2)6-14-8-13(21-25-14)10-22-5-4-16-15(18(22)23)7-12(9-19)17(20-16)24-3/h4-5,7-8,11H,6,10H2,1-3H3
• InChIKey: ZQCDEGMBHMARCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4809377
• LogD (pH = 7.4): 2.480939
• Log P: 2.480939
• 摩尔折射率: 92.5825 cm^3
• 极化性: 34.158047 Å^3
• 极化表面积: 92.25 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 5