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

• ChemBase编号: 662485
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C25H28N4O2/c1-18(2)29(16-20-14-26-28(4)15-20)17-24-19(3)30-25(27-24)21-9-8-12-23(13-21)31-22-10-6-5-7-11-22/h5-15,18H,16-17H2,1-4H3
• InChIKey: HWHHMSMAAZOKLI-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-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.9209845
• LogD (pH = 7.4): 4.389438
• Log P: 4.5883408
• 摩尔折射率: 143.9634 cm^3
• 极化性: 47.581776 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: 4.79
• LOG S: -6.1
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7