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

• ChemBase编号: 672574
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN(C(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)24(12-17-10-21-23(5)11-17)13-19-16(4)25-20(22-19)18-8-6-7-15(3)9-18/h6-11,14H,12-13H2,1-5H3
• InChIKey: SKRSGVUUXZAMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(3-methylphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9313245
• LogD (pH = 7.4): 3.4015057
• Log P: 3.601475
• 摩尔折射率: 122.7638 cm^3
• 极化性: 39.01444 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.65
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5