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

• ChemBase编号: 435122
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nc(on1)CN(Cc1ccccc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O4/c1-23(12-14-8-6-5-7-9-14)13-17-21-20(22-27-17)15-10-11-16(24-2)19(26-4)18(15)25-3/h5-11H,12-13H2,1-4H3
• InChIKey: RRSATCJMKFCCBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8509383
• LogD (pH = 7.4): 3.232312
• Log P: 3.3849313
• 摩尔折射率: 113.9571 cm^3
• 极化性: 39.917255 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.16
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5