methyl 6-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 454959
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1c(onc1COC)CN(Cc1nc(C(=O)OC)ccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cccc(n1)C(=O)OC)CC
• InChI: InChI=1S/C15H20N4O4/c1-4-19(9-14-17-13(10-21-2)18-23-14)8-11-6-5-7-12(16-11)15(20)22-3/h5-7H,4,8-10H2,1-3H3
• InChIKey: FUUGVBMAJXBWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.074228
• LogD (pH = 7.4): 1.2158439
• Log P: 1.2179842
• 摩尔折射率: 83.957 cm^3
• 极化性: 31.896523 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.37
• LOG S: -0.21
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9