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

• ChemBase编号: 519633
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H17N5O3/c1-20(9-13-18-12(19-23-13)7-8-22-2)15(21)14-16-10-5-3-4-6-11(10)17-14/h3-6H,7-9H2,1-2H3,(H,16,17)
• InChIKey: YXXWZMSWORBYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.780418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1284201
• LogD (pH = 7.4): 1.1136117
• Log P: 1.1287929
• 摩尔折射率: 83.6504 cm^3
• 极化性: 32.046818 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.68
• LOG S: -2.07
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6