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

• ChemBase编号: 362901
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(nc(on1)CN(Cc1ccc(cc1)CC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1onc(n1)c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C22H27N3O4/c1-6-15-7-9-16(10-8-15)13-25(2)14-19-23-22(24-29-19)17-11-12-18(26-3)21(28-5)20(17)27-4/h7-12H,6,13-14H2,1-5H3
• InChIKey: FXHGDRGXPMUWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7254615
• LogD (pH = 7.4): 4.1378307
• Log P: 4.3049774
• 摩尔折射率: 123.5993 cm^3
• 极化性: 43.52067 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: 3.09
• LOG S: -3.15
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5