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

• ChemBase编号: 771452
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1cnccc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN(Cc1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C23H25N5O3/c1-14-10-20(29-5)15(2)9-18(14)23-25-19(16(3)30-23)12-28(4)13-21-26-22(27-31-21)17-7-6-8-24-11-17/h6-11H,12-13H2,1-5H3
• InChIKey: IRTYXWQPNMMSSD-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-(pyridin-3-yl)-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-(pyridin-3-yl)-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-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4336257
• LogD (pH = 7.4): 3.8994226
• Log P: 3.9100654
• 摩尔折射率: 139.3947 cm^3
• 极化性: 45.527138 Å^3
• 极化表面积: 90.31 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: 2.5
• LOG S: -3.54
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6