{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 786411
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nc(cc2C)C)ccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H25ClN4O/c1-16-12-17(2)29(27-16)20-9-7-8-19(13-20)14-28(4)15-23-18(3)30-24(26-23)21-10-5-6-11-22(21)25/h5-13H,14-15H2,1-4H3
• InChIKey: BFPQEJCHDDPVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8624716
• LogD (pH = 7.4): 4.522095
• Log P: 4.907605
• 摩尔折射率: 132.5595 cm^3
• 极化性: 47.482616 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: 4.81
• LOG S: -6.02
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6