2-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 176701
• 分子式: C22H19N3O6
• 平均质量: 421.40276
• 单一同位素质量: 421.12738534
• SMILES: c1c(ccc(c1)N1C(=O)COCC1)N1C(=O)O[C@H](C1)CN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2/t16-/m1/s1
• InChIKey: KUQNYAUTIWQAKY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}isoindole-1,3-dione
• 别名: 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione; 4-[4-[(5S)-5-Phthalimidomethyl-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone; (S)-2-((2-Oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione

登记号

• CAS号: 446292-08-6
• MDL号: MFCD11977665
• PubChem SID: 164232611
• PubChem CID: 11690317

理论计算性质

• Acid pKa: 15.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0842596
• LogD (pH = 7.4): 1.0842596
• Log P: 1.0842596
• 摩尔折射率: 108.0675 cm^3
• 极化性: 40.888332 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - P385850

Rivaroxaban intermediate.

参考文献

• Roehrig, S., et al.: J. Med. Chem., 48, 5900 (2005)