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

• ChemBase编号: 704691
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccccc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C24H26N4O3/c1-15-12-21(29-5)16(2)11-19(15)24-25-20(17(3)30-24)13-28(4)14-22-26-23(27-31-22)18-9-7-6-8-10-18/h6-12H,13-14H2,1-5H3
• InChIKey: SFZLBMLGNNIJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6715183
• LogD (pH = 7.4): 5.1332045
• Log P: 5.1438327
• 摩尔折射率: 141.5516 cm^3
• 极化性: 46.42018 Å^3

Provided by Chembridge

• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.47