{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 496313
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nccc2)ccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C23H24N4O2/c1-17-21(25-23(29-17)20-10-4-5-11-22(20)28-3)16-26(2)15-18-8-6-9-19(14-18)27-13-7-12-24-27/h4-14H,15-16H2,1-3H3
• InChIKey: BFIUJCUSAGTPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.778813
• LogD (pH = 7.4): 3.4343023
• Log P: 3.8149579
• 摩尔折射率: 124.4767 cm^3
• 极化性: 44.608044 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: 3.25
• LOG S: -4.39
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6