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

• ChemBase编号: 383168
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C23H24N4O2/c1-17-22(25-23(29-17)19-8-10-21(28-3)11-9-19)16-26(2)15-18-6-4-7-20(14-18)27-13-5-12-24-27/h4-14H,15-16H2,1-3H3
• InChIKey: FXXYQNOUFYVBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-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): 1.7605988
• LogD (pH = 7.4): 3.4230912
• Log P: 3.8149579
• 摩尔折射率: 124.4767 cm^3
• 极化性: 44.60092 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: 3.81
• LOG S: -4.34
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6