{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 839287
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(oc2C)c2ccc(cc2)OCC)C)ccc1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C26H30N4O2/c1-6-31-24-12-10-22(11-13-24)26-27-25(20(4)32-26)17-29(5)16-21-8-7-9-23(15-21)30-19(3)14-18(2)28-30/h7-15H,6,16-17H2,1-5H3
• InChIKey: HYXKACSKFVFZKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4421928
• LogD (pH = 7.4): 4.1076617
• Log P: 4.5026975
• 摩尔折射率: 138.9665 cm^3
• 极化性: 49.973915 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.98
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6