4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 275772
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(c(non1)N)C(=O)Nc1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)NC(=O)c1nonc1N)C
• InChI: InChI=1S/C12H15N5O2/c1-17(2)7-8-4-3-5-9(6-8)14-12(18)10-11(13)16-19-15-10/h3-6H,7H2,1-2H3,(H2,13,16)(H,14,18)
• InChIKey: FQWJGIWIWRMKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide

登记号

• MDL号: MFCD17112492
• PubChem SID: 164331682
• PubChem CID: 54593853

理论计算性质

• Acid pKa: 9.143702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4482417
• LogD (pH = 7.4): 0.28844014
• Log P: 0.9416516
• 摩尔折射率: 75.1467 cm^3
• 极化性: 26.285027 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142 - 144°C
• 疏水性(logP): -0.678

产品相关信息

• 纯度: 95%