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

• ChemBase编号: 377758
• 分子式: C17H11ClN4O2
• 平均质量: 338.74784
• 单一同位素质量: 338.05705329
• SMILES: c1(nc(on1)Cn1c(=O)c2c(cc1)nccc2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1noc(n1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C17H11ClN4O2/c18-13-6-2-1-4-11(13)16-20-15(24-21-16)10-22-9-7-14-12(17(22)23)5-3-8-19-14/h1-9H,10H2
• InChIKey: IABLRURWRSORSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,6-naphthyridin-5-one
• 别名: 6-{[3-(2-chlorophenyl)-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): 3.4056175
• LogD (pH = 7.4): 3.408562
• Log P: 3.4085996
• 摩尔折射率: 100.5001 cm^3
• 极化性: 33.78686 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: 2.9
• LOG S: -4.15
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3