{[4-methoxy-3-(methoxymethyl)phenyl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 405026
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OC)COC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)COC)OC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-4-12-25(14-17-10-11-20(27-3)19(13-17)16-26-2)15-21-23-22(24-28-21)18-8-6-5-7-9-18/h4-11,13H,1,12,14-16H2,2-3H3
• InChIKey: UOBLXQKRXVKKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3018413
• LogD (pH = 7.4): 4.271192
• Log P: 4.319995
• 摩尔折射率: 121.7605 cm^3
• 极化性: 42.687637 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.09
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 10