5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 171286
• 分子式: C19H18ClN3O6S
• 平均质量: 451.88072
• 单一同位素质量: 451.06048399
• SMILES: c1c(ccc(c1)N1C(=O)COCC1O)N1C(=O)OC(C1)CNC(=O)c1ccc(s1)Cl
• Canonical SMILES: O=C1OC(CN1c1ccc(cc1)N1C(O)COCC1=O)CNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C19H18ClN3O6S/c20-15-6-5-14(30-15)18(26)21-7-13-8-22(19(27)29-13)11-1-3-12(4-2-11)23-16(24)9-28-10-17(23)25/h1-6,13,16,24H,7-10H2,(H,21,26)
• InChIKey: DZZZOMQJUMULNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• 别名: 3-Hydroxy Rivaroxaban(Mixture of 4 Diastereomers)

登记号

• CAS号: 1159977-46-4
• PubChem SID: 164227196
• PubChem CID: 46781898

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.557583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5334207
• LogD (pH = 7.4): 1.5334178
• Log P: 1.5334208
• 摩尔折射率: 105.7736 cm^3
• 极化性: 41.290646 Å^3
• 极化表面积: 108.41 Å^2

详细说明

Toronto Research Chemicals - H953400

Rivaroxaban derivative.