methyl(2-phenylethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 638510
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(nc(on1)CN(CCc1ccccc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C21H25N3O4/c1-24(13-12-15-8-6-5-7-9-15)14-18-22-21(23-28-18)16-10-11-17(25-2)20(27-4)19(16)26-3/h5-11H,12-14H2,1-4H3
• InChIKey: SPLCWKZZWPGKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenylethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4320861
• LogD (pH = 7.4): 3.1548486
• Log P: 3.659231
• 摩尔折射率: 118.7121 cm^3
• 极化性: 41.68377 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.98
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6