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

• ChemBase编号: 332433
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CCc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-24(12-11-16-7-5-4-6-8-16)15-21-22-20(23-27-21)14-17-9-10-18(25-2)19(13-17)26-3/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: DWADHUIAZLRSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0896404
• LogD (pH = 7.4): 3.5956337
• Log P: 3.8180928
• 摩尔折射率: 106.1841 cm^3
• 极化性: 40.23267 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.95
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7