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

• ChemBase编号: 649937
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-4-23(14-18-11-6-5-7-12-18)15-20-17(3)24-21(22-20)19-13-9-8-10-16(19)2/h5-13H,4,14-15H2,1-3H3
• InChIKey: SBUIPWMKHJMVBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.612324
• LogD (pH = 7.4): 4.306358
• Log P: 4.75704
• 摩尔折射率: 109.4416 cm^3
• 极化性: 38.656948 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.83
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5