3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-4H-chromen-4-one

• ChemBase编号: 574784
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1coc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C17H19N3O4/c1-3-20(9-16-18-15(11-22-2)19-24-16)8-12-10-23-14-7-5-4-6-13(14)17(12)21/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: NGDAPNDJWSIGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5965767
• LogD (pH = 7.4): 1.7930889
• Log P: 1.7962694
• 摩尔折射率: 89.5288 cm^3
• 极化性: 33.613033 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.14
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7