3-(2,6-dimethoxyphenyl)-5-(naphthalen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 639820
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c1(nc(on1)Cc1cc2c(cc1)cccc2)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)Cc1ccc2c(c1)cccc2)OC
• InChI: InChI=1S/C21H18N2O3/c1-24-17-8-5-9-18(25-2)20(17)21-22-19(26-23-21)13-14-10-11-15-6-3-4-7-16(15)12-14/h3-12H,13H2,1-2H3
• InChIKey: BZNMEEAGMLWQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxyphenyl)-5-(naphthalen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,6-dimethoxyphenyl)-5-(naphthalen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-(2,6-dimethoxyphenyl)-5-(2-naphthylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.771798
• LogD (pH = 7.4): 4.771798
• Log P: 4.771798
• 摩尔折射率: 110.6244 cm^3
• 极化性: 39.636143 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.79
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5