3-[3-(aminomethyl)phenyl]-5-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride

• ChemBase编号: 38284
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c12C(=O)N(CCc2onc1c1cc(CN)ccc1)C.Cl
• Canonical SMILES: NCc1cccc(c1)c1noc2c1C(=O)N(CC2)C.Cl
• InChI: InChI=1S/C14H15N3O2.ClH/c1-17-6-5-11-12(14(17)18)13(16-19-11)10-4-2-3-9(7-10)8-15;/h2-4,7H,5-6,8,15H2,1H3;1H
• InChIKey: SFAQIKDMYKRMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(aminomethyl)phenyl]-5-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride
• IUPAC传统名: 3-[3-(aminomethyl)phenyl]-5-methyl-6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride
• 别名: 3-(3-Aminomethyl-phenyl)-5-methyl-6,7-dihydro-5H-isoxazolo[4,5-c]pyridin-4-one hydrochloride

登记号

• MDL号: MFCD12028551
• PubChem SID: 161001591
• PubChem CID: 46737177

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4439518
• LogD (pH = 7.4): -1.3823574
• Log P: 0.5258159
• 摩尔折射率: 72.9069 cm^3
• 极化性: 28.258617 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2
• 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