{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 567882
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(o1)C)CN(Cc1ncc[nH]1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-23-16-8-6-5-7-14(16)18-21-15(13(2)24-18)11-22(3)12-17-19-9-10-20-17/h5-10H,4,11-12H2,1-3H3,(H,19,20)
• InChIKey: ARTMWOCGSQYQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3163514
• LogD (pH = 7.4): 2.0105047
• Log P: 2.0406437
• 摩尔折射率: 103.1454 cm^3
• 极化性: 36.16551 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 2.57
• LOG S: -2.76
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7