{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(3,4-dimethoxyphenyl)ethyl]methylamine

• ChemBase编号: 385767
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: n1c(noc1CN(CCc1cc(c(cc1)OC)OC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)c2ccc3c(c2)OCO3)C)ccc1OC
• InChI: InChI=1S/C21H23N3O5/c1-24(9-8-14-4-6-16(25-2)18(10-14)26-3)12-20-22-21(23-29-20)15-5-7-17-19(11-15)28-13-27-17/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: OCMQWUTXMRPNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(3,4-dimethoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(3,4-dimethoxyphenyl)ethyl]methylamine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3,4-dimethoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3777536
• LogD (pH = 7.4): 3.081736
• Log P: 3.5424137
• 摩尔折射率: 118.0158 cm^3
• 极化性: 41.638355 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.91
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6