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

• ChemBase编号: 533555
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C22H26N2O4/c1-15-19(14-24(2)13-16-8-6-9-17(12-16)25-3)23-22(28-15)18-10-7-11-20(26-4)21(18)27-5/h6-12H,13-14H2,1-5H3
• InChIKey: ZBEJFICAFLRDHQ-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-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-(2,3-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): 1.7559782
• LogD (pH = 7.4): 3.2184975
• Log P: 3.4137967
• 摩尔折射率: 119.0414 cm^3
• 极化性: 42.54674 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: 2.83
• LOG S: -2.7
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5