N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 759367
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CN(C(=O)c1cc2nc([nH]c2cc1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C20H19N5O2/c1-12-5-4-6-14(9-12)19-23-18(27-24-19)11-25(3)20(26)15-7-8-16-17(10-15)22-13(2)21-16/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: ZHALQAQGJQLIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0422447
• LogD (pH = 7.4): 3.3192046
• Log P: 3.3243434
• 摩尔折射率: 113.289 cm^3
• 极化性: 39.665447 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4