3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride

• ChemBase编号: 274102
• 分子式: C12H17ClN2O2
• 平均质量: 256.72858
• 单一同位素质量: 256.09785547
• SMILES: N1(C(=O)CCN)Cc2c(OCC1)cccc2.Cl
• Canonical SMILES: NCCC(=O)N1CCOc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-6-5-12(15)14-7-8-16-11-4-2-1-3-10(11)9-14;/h1-4H,5-9,13H2;1H
• InChIKey: GWZLKMNBCZHTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride
• IUPAC传统名: 3-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride
• 别名: 3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD18785610
• PubChem SID: 164330012
• PubChem CID: 53524725

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8088267
• LogD (pH = 7.4): -1.5860848
• Log P: 0.1252236
• 摩尔折射率: 61.4252 cm^3
• 极化性: 24.055265 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 206 - 208°C
• 疏水性(logP): 0.551

产品相关信息

• 纯度: 95%