1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase编号: 273636
• 分子式: C14H21Cl2N3O2
• 平均质量: 334.24144
• 单一同位素质量: 333.10108229
• SMILES: N1(C(=O)CN2CCNCC2)c2c(OCC1)cccc2.Cl.Cl
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H19N3O2.2ClH/c18-14(11-16-7-5-15-6-8-16)17-9-10-19-13-4-2-1-3-12(13)17;;/h1-4,15H,5-11H2;2*1H
• InChIKey: ZISVWYHGUGBBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethanone dihydrochloride
• 别名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

登记号

• MDL号: MFCD18785527
• PubChem SID: 164329546
• PubChem CID: 53522178

理论计算性质

• Acid pKa: 17.486544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9185612
• LogD (pH = 7.4): -1.4176893
• Log P: 0.10139617
• 摩尔折射率: 72.7155 cm^3
• 极化性: 28.529024 Å^3
• 极化表面积: 44.81 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

• 疏水性(logP): 1.047

产品相关信息

• 纯度: 95%