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

• ChemBase编号: 504702
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)OC)OC)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C23H28N2O5/c1-15-18(14-25(2)13-16-10-11-19(26-3)21(12-16)28-5)24-23(30-15)17-8-7-9-20(27-4)22(17)29-6/h7-12H,13-14H2,1-6H3
• InChIKey: NGSNFXYAJHOSJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7008674
• LogD (pH = 7.4): 3.0964484
• Log P: 3.2561255
• 摩尔折射率: 125.5046 cm^3
• 极化性: 45.06576 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.67
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5