3-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 684752
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(no1)Cn1c(c2c(c(c(cc2)OC)C)C)ncc1)C(=O)N
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H17N5O3/c1-9-10(2)12(23-3)5-4-11(9)15-18-6-7-21(15)8-13-19-16(14(17)22)24-20-13/h4-7H,8H2,1-3H3,(H2,17,22)
• InChIKey: XHEOEXQSDJPZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4650309
• LogD (pH = 7.4): 2.073751
• Log P: 2.0964541
• 摩尔折射率: 98.8517 cm^3
• 极化性: 32.81301 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.77
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5