6-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 696183
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1c(onc1Cn1c(=O)c2c(cc1)nccc2)C1OCCC1
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H14N4O3/c20-15-10-3-1-6-16-11(10)5-7-19(15)9-13-17-14(22-18-13)12-4-2-8-21-12/h1,3,5-7,12H,2,4,8-9H2
• InChIKey: HZMXTZXUUPFKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,6-naphthyridin-5-one
• 别名: 6-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3183032
• LogD (pH = 7.4): 1.3212495
• Log P: 1.3212872
• 摩尔折射率: 78.6483 cm^3
• 极化性: 29.00358 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.1
• LOG S: -2.6
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3