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

• ChemBase编号: 837437
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nc(cc2C)C)ccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1cccc(c1)n1nc(cc1C)C)C)C)OC
• InChI: InChI=1S/C26H30N4O3/c1-17-12-18(2)30(28-17)21-9-7-8-20(13-21)15-29(4)16-24-19(3)33-26(27-24)23-14-22(31-5)10-11-25(23)32-6/h7-14H,15-16H2,1-6H3
• InChIKey: WCZGUZCOOOVXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9490019
• LogD (pH = 7.4): 3.6063344
• Log P: 3.988218
• 摩尔折射率: 140.6811 cm^3
• 极化性: 50.637672 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.19
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6