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

• ChemBase编号: 343722
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)C)CCn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-4-22(11-12-23-10-6-9-20-23)14-18-16(3)24-19(21-18)17-8-5-7-15(2)13-17/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: JDHSBCMMGMYMON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.68
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.3226421
• LogD (pH = 7.4): 2.9374063
• Log P: 3.2621477
• 摩尔折射率: 117.8214 cm^3
• 极化性: 37.17399 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
• 质子受体: 3