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

• ChemBase编号: 353323
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)C)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-8-17(24-6)12(2)7-15(11)19-20-16(13(3)25-19)9-23(5)10-18-22-21-14(4)26-18/h7-8H,9-10H2,1-6H3
• InChIKey: OUQDDBJZGNOCSN-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)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6831273
• LogD (pH = 7.4): 1.9294058
• Log P: 1.933653
• 摩尔折射率: 110.8907 cm^3
• 极化性: 37.914093 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.97
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5