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

• ChemBase编号: 836431
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-8-14(6-7-17(11)23-5)18-19-16(13(3)24-18)10-22(4)9-15-12(2)20-25-21-15/h6-8H,9-10H2,1-5H3
• InChIKey: WVRKSESGMJFAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7533122
• LogD (pH = 7.4): 2.0390613
• Log P: 2.044248
• 摩尔折射率: 105.5961 cm^3
• 极化性: 36.15634 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: 2.5
• LOG S: -2.53
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5