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

• ChemBase编号: 789893
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: n1c(coc1N(Cc1n(cnn1)C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H19N5O3/c1-5-20-12(19)10-7-21-13(15-10)17(4)6-11-16-14-8-18(11)9(2)3/h7-9H,5-6H2,1-4H3
• InChIKey: BRKZBJJGIRJRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[[(4-isopropyl-4H-1,2,4-triazol-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): 1.1692309
• LogD (pH = 7.4): 1.1693418
• Log P: 0.96934325
• 摩尔折射率: 78.2459 cm^3
• 极化性: 28.486677 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.9
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7