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

• ChemBase编号: 857353
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25(12-17-10-22-24(5)11-17)13-19-16(4)27-21(23-19)18-7-8-20(26-6)15(3)9-18/h7-11,14H,12-13H2,1-6H3
• InChIKey: UIUCMKXZZSZXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-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): 1.770603
• LogD (pH = 7.4): 3.242665
• Log P: 3.4438038
• 摩尔折射率: 129.227 cm^3
• 极化性: 41.52039 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: 3.21
• LOG S: -3.57
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5