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

• ChemBase编号: 316482
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-17-20(15-28(4)26-17)14-27(3)16-23-18(2)29-24(25-23)19-9-8-12-22(13-19)30-21-10-6-5-7-11-21/h5-13,15H,14,16H2,1-4H3
• InChIKey: ULZUOLHOUCHPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7124226
• LogD (pH = 7.4): 3.8656602
• Log P: 3.946328
• 摩尔折射率: 139.3875 cm^3
• 极化性: 45.65564 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: 4.17
• LOG S: -4.6
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7