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

• ChemBase编号: 675250
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1CC(C)C)CN(Cc1nc(C(=O)OC)ccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C17H24N4O3/c1-5-21(11-15-19-16(24-20-15)9-12(2)3)10-13-7-6-8-14(18-13)17(22)23-4/h6-8,12H,5,9-11H2,1-4H3
• InChIKey: QKGVHAPUCMNBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7888837
• LogD (pH = 7.4): 2.8242242
• Log P: 2.824694
• 摩尔折射率: 91.2801 cm^3
• 极化性: 34.761684 Å^3
• 极化表面积: 81.35 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: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.96
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 9