3-{2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 520619
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(c2n(ccn2)CCc2nc(on2)C)c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)c1nccn1CCc1noc(n1)C
• InChI: InChI=1S/C16H17ClN4O3/c1-10-19-13(20-24-10)6-8-21-9-7-18-16(21)11-4-5-12(22-2)15(23-3)14(11)17/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: JCKIWSMRCUMPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(2-chloro-3,4-dimethoxyphenyl)imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole
• 别名: 3-{2-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-methyl-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): 2.1947424
• LogD (pH = 7.4): 2.6781247
• Log P: 2.6916668
• 摩尔折射率: 100.6218 cm^3
• 极化性: 34.40285 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6