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

• ChemBase编号: 755592
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(onc1COC)CN(C(=O)c1c(nccc1)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cccnc1C)CC
• InChI: InChI=1S/C14H18N4O3/c1-4-18(8-13-16-12(9-20-3)17-21-13)14(19)11-6-5-7-15-10(11)2/h5-7H,4,8-9H2,1-3H3
• InChIKey: UNBANJCBTDYWSH-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}-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpyridine-3-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48929805
• LogD (pH = 7.4): 0.53329194
• Log P: 0.5338846
• 摩尔折射率: 77.7465 cm^3
• 极化性: 28.7049 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: -0.15
• LOG S: -2.5
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6