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

• ChemBase编号: 418552
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(OC)ccc1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)C
• InChI: InChI=1S/C23H28N2O4/c1-15-21(27-5)11-10-19(22(15)28-6)23-24-20(16(2)29-23)14-25(3)13-17-8-7-9-18(12-17)26-4/h7-12H,13-14H2,1-6H3
• InChIKey: CNZQJTDHKXRNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-(2,4-dimethoxy-3-methylphenyl)-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): 2.2635126
• LogD (pH = 7.4): 3.7296984
• Log P: 3.9272182
• 摩尔折射率: 124.0826 cm^3
• 极化性: 44.30883 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: 3.68
• LOG S: -3.3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5