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

• ChemBase编号: 733268
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C26H27N3O4/c1-29(17-19-9-12-22(13-10-19)32-21-7-5-4-6-8-21)18-26-27-25(28-33-26)16-20-11-14-23(30-2)24(15-20)31-3/h4-15H,16-18H2,1-3H3
• InChIKey: JFMIGADYSYWHKO-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)[(4-phenoxyphenyl)methyl]amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(4-phenoxyphenyl)methyl]amine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-phenoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.103895
• LogD (pH = 7.4): 4.9632597
• Log P: 4.9992847
• 摩尔折射率: 127.6699 cm^3
• 极化性: 48.791813 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.84
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8