5-(2,6-dichlorophenoxymethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 411739
• 分子式: C18H16Cl2N2O4
• 平均质量: 395.23664
• 单一同位素质量: 394.04871236
• SMILES: n1c(noc1COc1c(Cl)cccc1Cl)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H16Cl2N2O4/c1-23-14-7-6-11(8-15(14)24-2)9-16-21-17(26-22-16)10-25-18-12(19)4-3-5-13(18)20/h3-8H,9-10H2,1-2H3
• InChIKey: XFDOKGZTJMEKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dichlorophenoxymethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-dichlorophenoxymethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2,6-dichlorophenoxy)methyl]-3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5441046
• LogD (pH = 7.4): 4.5441046
• Log P: 4.5441046
• 摩尔折射率: 98.9592 cm^3
• 极化性: 37.82167 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.5
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7