(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 222847
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12c(CN3COCC3C)c(ccc2C(=O)/C(=C/c2c(c(OC)ccc2)OC)/O1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1COCC1C)O
• InChI: InChI=1S/C22H23NO6/c1-13-11-28-12-23(13)10-16-17(24)8-7-15-20(25)19(29-22(15)16)9-14-5-4-6-18(26-2)21(14)27-3/h4-9,13,24H,10-12H2,1-3H3/b19-9-
• InChIKey: FGLMBVKWLNZUBS-OCKHKDLRSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-1-benzofuran-3-one

登记号

• PubChem SID: 164278757
• PubChem CID: 43842401

理论计算性质

• Acid pKa: 6.8699102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7731938
• LogD (pH = 7.4): 2.1973083
• Log P: 2.8329387
• 摩尔折射率: 108.7991 cm^3
• 极化性: 41.62322 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds