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

• ChemBase编号: 391570
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(on1)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1noc(n1)C)C)C)OC
• InChI: InChI=1S/C18H22N4O4/c1-11-15(9-22(3)10-17-19-12(2)26-21-17)20-18(25-11)14-8-13(23-4)6-7-16(14)24-5/h6-8H,9-10H2,1-5H3
• InChIKey: OQLIQZNVZXHMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0531616
• LogD (pH = 7.4): 2.1041052
• Log P: 2.104795
• 摩尔折射率: 107.1457 cm^3
• 极化性: 36.933903 Å^3
• 极化表面积: 86.65 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: 8
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.85
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 7