[2-(1H-imidazol-1-yl)ethyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 376163
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CCn1cncc1)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(CCn1cncc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-11-16(5-6-18(14)24-4)19-21-17(15(2)25-19)12-22(3)9-10-23-8-7-20-13-23/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: TVKKWSSCVALKBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38945723
• LogD (pH = 7.4): 2.0979707
• Log P: 2.4250145
• 摩尔折射率: 108.4841 cm^3
• 极化性: 37.84504 Å^3
• 极化表面积: 56.32 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: 2.49
• LOG S: -3.08
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6