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

• ChemBase编号: 854590
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(nc(c(o1)C)CN(CC(C)C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(CC(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)10-20(4)11-16-13(3)23-18(19-16)15-8-7-14(21-5)9-17(15)22-6/h7-9,12H,10-11H2,1-6H3
• InChIKey: WNAMXVHVLUYZNF-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}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.48

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3485938
• LogD (pH = 7.4): 2.1185884
• Log P: 3.091298
• 摩尔折射率: 101.7098 cm^3
• 极化性: 35.957825 Å^3
• 极化表面积: 47.73 Å^2