{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 377555
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(OC)ccc1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN(Cc1cccc(c1)OC)C)C
• InChI: InChI=1S/C22H26N2O4/c1-15-20(14-24(2)13-16-7-6-8-17(11-16)25-3)23-22(28-15)19-10-9-18(26-4)12-21(19)27-5/h6-12H,13-14H2,1-5H3
• InChIKey: BWANJIGEHPZVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.750105
• LogD (pH = 7.4): 3.2162821
• Log P: 3.4137967
• 摩尔折射率: 119.0414 cm^3
• 极化性: 42.54218 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.73
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5