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

• ChemBase编号: 742204
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C23H25N5O3/c1-27(15-18-6-4-7-19(12-18)28-11-5-10-24-28)16-23-25-22(26-31-23)14-17-8-9-20(29-2)21(13-17)30-3/h4-13H,14-16H2,1-3H3
• InChIKey: GYZIZRVEMCRRLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.336001
• LogD (pH = 7.4): 3.4630911
• Log P: 3.538096
• 摩尔折射率: 119.7908 cm^3
• 极化性: 45.5415 Å^3
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.36
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 7