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

• ChemBase编号: 789320
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1nc(no1)CC
• Canonical SMILES: CCc1nc(on1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C13H12N4O2/c1-2-11-15-12(19-16-11)8-17-7-5-10-9(13(17)18)4-3-6-14-10/h3-7H,2,8H2,1H3
• InChIKey: XULVBZVMNQVOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6470597
• LogD (pH = 7.4): 1.650004
• Log P: 1.6500417
• 摩尔折射率: 69.5355 cm^3
• 极化性: 25.25087 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.71
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3