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

• ChemBase编号: 548971
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(c(o1)C)CN(CCn1nccc1)CC)c1cocc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cocc1)CCn1cccn1
• InChI: InChI=1S/C16H20N4O2/c1-3-19(8-9-20-7-4-6-17-20)11-15-13(2)22-16(18-15)14-5-10-21-12-14/h4-7,10,12H,3,8-9,11H2,1-2H3
• InChIKey: SEQRIGSOBYJWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-{[2-(3-furyl)-5-methyl-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): -0.03268956
• LogD (pH = 7.4): 1.5738953
• Log P: 1.8889718
• 摩尔折射率: 105.2936 cm^3
• 极化性: 32.280025 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: 2.08
• LOG S: -1.96
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6