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

• ChemBase编号: 393484
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: n1c(noc1CN(CCc1cc(c(cc1)OC)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)c2cccc(c2)Cl)C)ccc1OC
• InChI: InChI=1S/C20H22ClN3O3/c1-24(10-9-14-7-8-17(25-2)18(11-14)26-3)13-19-22-20(23-27-19)15-5-4-6-16(21)12-15/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: TVIWKFZWSBIPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2549849
• LogD (pH = 7.4): 3.9589221
• Log P: 4.419503
• 摩尔折射率: 117.0537 cm^3
• 极化性: 41.02963 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: 3.9
• LOG S: -3.42
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6