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

• ChemBase编号: 743380
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c1(nc(on1)CN(CCc1cc(c(cc1)OC)OC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN(Cc1onc(n1)c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C23H29N3O6/c1-26(12-11-15-7-9-17(27-2)19(13-15)29-4)14-20-24-23(25-32-20)16-8-10-18(28-3)22(31-6)21(16)30-5/h7-10,13H,11-12,14H2,1-6H3
• InChIKey: VHECGVJNHGBEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-methyl-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1061529
• LogD (pH = 7.4): 2.8089333
• Log P: 3.2670627
• 摩尔折射率: 131.6385 cm^3
• 极化性: 46.73998 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.51
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 6