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

• ChemBase编号: 677932
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C13H12N4O3/c1-19-8-12-15-11(16-20-12)7-17-6-4-10-9(13(17)18)3-2-5-14-10/h2-6H,7-8H2,1H3
• InChIKey: WMIHDLMLLXGGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7685181
• LogD (pH = 7.4): 0.7714643
• Log P: 0.771502
• 摩尔折射率: 71.362 cm^3
• 极化性: 26.060997 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.55
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4