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

• ChemBase编号: 832552
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: n1c(coc1N(Cc1nc(on1)C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H18N4O4/c1-5-19-12(18)9-7-20-13(14-9)17(4)6-10-15-11(8(2)3)21-16-10/h7-8H,5-6H2,1-4H3
• InChIKey: ZHGBEJHRCYOECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0662243
• LogD (pH = 7.4): 3.0662243
• Log P: 2.6662242
• 摩尔折射率: 75.4527 cm^3
• 极化性: 27.71595 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.23
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7