5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 483719
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(on1)CNC(=O)C(n1c(nc2c1cccc2)CC)CC)C(=O)N
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H20N6O3/c1-3-11(17(25)19-9-14-21-16(15(18)24)22-26-14)23-12-8-6-5-7-10(12)20-13(23)4-2/h5-8,11H,3-4,9H2,1-2H3,(H2,18,24)(H,19,25)
• InChIKey: XCOSAROGEMRGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(2-ethyl-1,3-benzodiazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[2-(2-ethyl-1H-benzimidazol-1-yl)butanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Log P: 1.5665237
• 摩尔折射率: 94.0492 cm^3
• 极化性: 36.252487 Å^3
• 极化表面积: 128.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.875641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0225191
• LogD (pH = 7.4): 1.5518126

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 128.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2