ethyl 2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1,3-oxazole-4-carboxylate

• ChemBase编号: 511736
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: n1c(coc1N(Cc1nc(no1)c1ncccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H15N5O4/c1-3-22-14(21)11-9-23-15(17-11)20(2)8-12-18-13(19-24-12)10-6-4-5-7-16-10/h4-7,9H,3,8H2,1-2H3
• InChIKey: POEABXWTRVDDKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8772786
• LogD (pH = 7.4): 2.8772786
• Log P: 2.4772785
• 摩尔折射率: 94.5091 cm^3
• 极化性: 31.610014 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.61
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7