(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 218980
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO5/c1-26-18-8-5-14(11-19(18)27-2)12-20-21(25)15-6-7-17(24)16(22(15)28-20)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/b20-12-
• InChIKey: HSNXMJIMDXQLDM-NDENLUEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274890
• PubChem CID: 7197989

理论计算性质

• Acid pKa: 6.474556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83923906
• LogD (pH = 7.4): 1.7524911
• Log P: 1.7148236
• 摩尔折射率: 108.0373 cm^3
• 极化性: 40.91414 Å^3
• 极化表面积: 68.23 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