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

• ChemBase编号: 726122
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(OC)ccc1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C23H28N2O3/c1-15-16(2)22(27-6)11-10-20(15)23-24-21(17(3)28-23)14-25(4)13-18-8-7-9-19(12-18)26-5/h7-12H,13-14H2,1-6H3
• InChIKey: BCTWPWMZGUHHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9193604
• LogD (pH = 7.4): 4.3949494
• Log P: 4.598311
• 摩尔折射率: 122.6606 cm^3
• 极化性: 43.559433 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5