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

• ChemBase编号: 491767
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-6-26-19-9-7-18(8-10-19)21-23-20(16(4)27-21)14-25(15(2)3)13-17-11-22-24(5)12-17/h7-12,15H,6,13-14H2,1-5H3
• InChIKey: FRYZSRVIURHGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(4-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6140056
• LogD (pH = 7.4): 3.0860577
• Log P: 3.2871902
• 摩尔折射率: 128.9344 cm^3
• 极化性: 41.59734 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: 3.24
• LOG S: -3.51
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5