4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride

• ChemBase编号: 797488
• 分子式: C14H18ClN3O4
• 平均质量: 327.76342
• 单一同位素质量: 327.09858375
• SMILES: Cl.C1(=O)COCCN1c1ccc(cc1)N1C(=O)O[C@H](C1)CN
• Canonical SMILES: NC[C@@H]1OC(=O)N(C1)c1ccc(cc1)N1CCOCC1=O.Cl
• InChI: InChI=1S/C14H17N3O4.ClH/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;/h1-4,12H,5-9,15H2;1H/t12-;/m0./s1
• InChIKey: ITMQDYQHNKXERQ-YDALLXLXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride
• IUPAC传统名: 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride
• 别名: (S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one.HCl

登记号

• CAS号: 898543-06-1

理论计算性质

• Acid pKa: 15.858414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3425274
• LogD (pH = 7.4): -1.9789468
• Log P: -0.45829836
• 摩尔折射率: 73.7748 cm^3
• 极化性: 28.967562 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%