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

• ChemBase编号: 431502
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(c(o1)C)CN(C(c1ncncc1)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H24N4O2/c1-5-25-19-9-7-6-8-16(19)20-23-18(15(3)26-20)12-24(4)14(2)17-10-11-21-13-22-17/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: ABBQDPYYXAVAQI-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}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2919343
• LogD (pH = 7.4): 2.8001776
• Log P: 2.812673
• 摩尔折射率: 111.4996 cm^3
• 极化性: 39.403744 Å^3
• 极化表面积: 64.28 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: 1.58
• LOG S: -2.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5