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

• ChemBase编号: 210266
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CC(CCC1)C)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C24H27NO5/c1-15-6-5-11-25(13-15)14-18-19(26)10-9-17-22(27)21(30-24(17)18)12-16-7-4-8-20(28-2)23(16)29-3/h4,7-10,12,15,26H,5-6,11,13-14H2,1-3H3/b21-12-
• InChIKey: OHEQYTWSNMRIMD-MTJSOVHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266176
• PubChem CID: 6216822

理论计算性质

• Acid pKa: 6.1356106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7803531
• LogD (pH = 7.4): 2.4603837
• Log P: 2.4360769
• 摩尔折射率: 117.1099 cm^3
• 极化性: 44.59675 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