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

• ChemBase编号: 651516
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n1c(onc1COC)CN(C(=O)c1ncccc1O)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ncccc1O)CC
• InChI: InChI=1S/C13H16N4O4/c1-3-17(7-11-15-10(8-20-2)16-21-11)13(19)12-9(18)5-4-6-14-12/h4-6,18H,3,7-8H2,1-2H3
• InChIKey: FCRFYBNHJUERQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.516176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0867478
• LogD (pH = 7.4): 0.8549021
• Log P: 1.0908192
• 摩尔折射率: 74.7639 cm^3
• 极化性: 27.620134 Å^3
• 极化表面积: 101.58 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.4
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6