ethyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 541607
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(oc(c1CN(CCn1nccc1)CC)C)c1oc(cc1)C
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(o1)C)CCn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-4-20(10-11-21-9-5-8-18-21)12-15-14(3)23-17(19-15)16-7-6-13(2)22-16/h5-9H,4,10-12H2,1-3H3
• InChIKey: WFAIAZNBFZFSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11834251
• LogD (pH = 7.4): 1.7100079
• Log P: 2.0085342
• 摩尔折射率: 110.3208 cm^3
• 极化性: 34.048347 Å^3
• 极化表面积: 60.23 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: 2.79
• LOG S: -2.89
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6