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

• ChemBase编号: 382822
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(onc1COc1ccccc1)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)COc1ccccc1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-15(17-11-7-8-12-18(17)24-3)23(2)13-20-21-19(22-26-20)14-25-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
• InChIKey: GFDWCFSYVXEOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1557274
• LogD (pH = 7.4): 3.8123453
• Log P: 3.832394
• 摩尔折射率: 100.6249 cm^3
• 极化性: 38.544895 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: 3.01
• LOG S: -2.53
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7