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

• ChemBase编号: 593496
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1nc(on1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C14H14N4O3/c1-20-8-5-12-16-13(21-17-12)9-18-7-4-11-10(14(18)19)3-2-6-15-11/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: SDHBMVDQFGKHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,6-naphthyridin-5-one
• 别名: 6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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): 0.9593003
• LogD (pH = 7.4): 0.9622447
• Log P: 0.96228236
• 摩尔折射率: 76.0614 cm^3
• 极化性: 27.814577 Å^3
• 极化表面积: 81.35 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: 0.23
• LOG S: -2.79
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5