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

• ChemBase编号: 735242
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc(c(o1)C)CN(CCn1nccc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C22H24N4O/c1-3-25(14-15-26-13-7-12-23-26)16-21-17(2)27-22(24-21)20-11-6-9-18-8-4-5-10-19(18)20/h4-13H,3,14-16H2,1-2H3
• InChIKey: YXZFQDNLUWYGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-{[5-methyl-2-(1-naphthyl)-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): 1.8039069
• LogD (pH = 7.4): 3.416304
• Log P: 3.738203
• 摩尔折射率: 129.2304 cm^3
• 极化性: 42.971504 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.13
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6