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

• ChemBase编号: 580802
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(oc2C)c2cc(c(cc2)OC)C)C)ccc1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(Cc1cccc(c1)n1nc(cc1C)C)C)C
• InChI: InChI=1S/C26H30N4O2/c1-17-12-22(10-11-25(17)31-6)26-27-24(20(4)32-26)16-29(5)15-21-8-7-9-23(14-21)30-19(3)13-18(2)28-30/h7-14H,15-16H2,1-6H3
• InChIKey: AQCOFQOCPBRBRE-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-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-{[2-(4-methoxy-3-methylphenyl)-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): 2.5987897
• LogD (pH = 7.4): 4.264265
• Log P: 4.659311
• 摩尔折射率: 139.2591 cm^3
• 极化性: 49.895653 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: 4.85
• LOG S: -6.06
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6