3-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 33460
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(nc(no1)CN)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: NCc1noc(n1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C14H16N4O2/c15-8-12-17-14(20-18-12)13(19)16-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8,15H2,(H,16,19)
• InChIKey: HDKIXRPNAMOHCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026803
• PubChem SID: 160996767
• PubChem CID: 25219219

理论计算性质

• Acid pKa: 11.929342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17092784
• LogD (pH = 7.4): 1.2743975
• Log P: 1.4627084
• 摩尔折射率: 74.9049 cm^3
• 极化性: 27.830677 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