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

• ChemBase编号: 322288
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)C)C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(C(C)C)Cc1cnn(c1)C)C)OC
• InChI: InChI=1S/C21H28N4O3/c1-14(2)25(12-16-10-22-24(4)11-16)13-19-15(3)28-21(23-19)18-9-17(26-5)7-8-20(18)27-6/h7-11,14H,12-13H2,1-6H3
• InChIKey: YUJVYKHYBTZMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1201478
• LogD (pH = 7.4): 2.5793815
• Log P: 2.772711
• 摩尔折射率: 130.649 cm^3
• 极化性: 42.27883 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: 2.21
• LOG S: -3.32
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5