3-(aminomethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 33461
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(nc(no1)CN)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: NCc1noc(n1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C13H14N4O2/c14-7-11-16-13(19-17-11)12(18)15-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7,14H2,(H,15,18)
• InChIKey: YNUGLWPGKMFROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(aminomethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-(Aminomethyl)-N-2,3-dihydro-1H-inden-1-yl-1,2,4-oxadiazole-5-carboxamide

登记号

• MDL号: MFCD12026804
• PubChem SID: 160996768
• PubChem CID: 25219220

理论计算性质

• Acid pKa: 11.914884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5911669
• LogD (pH = 7.4): 0.8541579
• Log P: 1.0424691
• 摩尔折射率: 70.3039 cm^3
• 极化性: 26.070358 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false