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

• ChemBase编号: 654197
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C24H26N4O3/c1-17-22(26-24(31-17)21-11-10-20(29-3)14-23(21)30-4)16-27(2)15-18-6-8-19(9-7-18)28-13-5-12-25-28/h5-14H,15-16H2,1-4H3
• InChIKey: QYNUJXHGCWICAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7819479
• LogD (pH = 7.4): 3.366339
• Log P: 3.6572864
• 摩尔折射率: 130.9399 cm^3
• 极化性: 47.108047 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.16
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6