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

• ChemBase编号: 441820
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O/c1-4-28-15-14-25-23(28)17-27(3)16-22-18(2)29-24(26-22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
• InChIKey: BPKQDLKQWFZQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4065332
• LogD (pH = 7.4): 4.0463953
• Log P: 4.0692163
• 摩尔折射率: 126.7151 cm^3
• 极化性: 46.429672 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: 4.0
• LOG S: -4.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6