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

• ChemBase编号: 754918
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(oc2C)c2ccc(cc2)OC)C)ccc1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN(Cc1cccc(c1)n1nc(cc1C)C)C)C
• InChI: InChI=1S/C25H28N4O2/c1-17-13-18(2)29(27-17)22-8-6-7-20(14-22)15-28(4)16-24-19(3)31-25(26-24)21-9-11-23(30-5)12-10-21/h6-14H,15-16H2,1-5H3
• InChIKey: XEFVZADSZRPIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0853448
• LogD (pH = 7.4): 3.750829
• Log P: 4.1458893
• 摩尔折射率: 134.2179 cm^3
• 极化性: 48.128716 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: 4.35
• LOG S: -5.3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6