3-(2,6-dimethoxyphenyl)-5-[(1-methyl-1H-pyrrol-3-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 835646
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(nc(on1)Cc1cn(cc1)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)Cc1ccn(c1)C)OC
• InChI: InChI=1S/C16H17N3O3/c1-19-8-7-11(10-19)9-14-17-16(18-22-14)15-12(20-2)5-4-6-13(15)21-3/h4-8,10H,9H2,1-3H3
• InChIKey: AOXWNAGWEHQIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxyphenyl)-5-[(1-methyl-1H-pyrrol-3-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,6-dimethoxyphenyl)-5-[(1-methylpyrrol-3-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(2,6-dimethoxyphenyl)-5-[(1-methyl-1H-pyrrol-3-yl)methyl]-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): 3.0304165
• LogD (pH = 7.4): 3.0304165
• Log P: 3.0304165
• 摩尔折射率: 93.8297 cm^3
• 极化性: 31.588285 Å^3
• 极化表面积: 62.31 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: 1.48
• LOG S: -2.65
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5