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

• ChemBase编号: 540518
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN3O3/c1-24(12-14-8-9-17(25-2)18(10-14)26-3)13-20-22-19(23-27-20)11-15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3
• InChIKey: LHNMOZFDIZCUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(3,4-dimethoxyphenyl)methyl]methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(3,4-dimethoxyphenyl)methyl]methylamine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.331632
• LogD (pH = 7.4): 4.081569
• Log P: 4.107981
• 摩尔折射率: 106.2339 cm^3
• 极化性: 40.349373 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.01
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6