N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 539989
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(onc1COC)CN(C(=O)c1nc2c(cc1)cccc2)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc2c(n1)cccc2)CC
• InChI: InChI=1S/C17H18N4O3/c1-3-21(10-16-19-15(11-23-2)20-24-16)17(22)14-9-8-12-6-4-5-7-13(12)18-14/h4-9H,3,10-11H2,1-2H3
• InChIKey: IBERKTKVRGOVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.108249
• LogD (pH = 7.4): 2.1082528
• Log P: 2.108253
• 摩尔折射率: 88.8612 cm^3
• 极化性: 34.38594 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6