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

• ChemBase编号: 471046
• 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(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C23H25N5O3/c1-27(15-17-5-8-19(9-6-17)28-12-4-11-24-28)16-23-25-22(26-31-23)14-18-7-10-20(29-2)21(13-18)30-3/h4-13H,14-16H2,1-3H3
• InChIKey: RSYBDFXNAYPJJQ-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){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[4-(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): 2.487453
• LogD (pH = 7.4): 3.485341
• Log P: 3.538096
• 摩尔折射率: 119.7908 cm^3
• 极化性: 45.541237 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