3-(2-{3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 739407
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)CC2N(C(=O)CN3C(=O)OCC3)CCOC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C19H23N3O5/c23-17(21-10-14-3-1-2-4-15(14)11-21)9-16-13-26-7-6-22(16)18(24)12-20-5-8-27-19(20)25/h1-4,16H,5-13H2
• InChIKey: PPZYWYUMPMNCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-4-morpholinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.303854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34440464
• LogD (pH = 7.4): -0.34440458
• Log P: -0.34440458
• 摩尔折射率: 95.9256 cm^3
• 极化性: 37.17393 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4