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

• ChemBase编号: 209574
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/c2c(c(OC)ccc2)OC)/O1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C24H27NO5/c1-15-7-4-5-12-25(15)14-18-19(26)11-10-17-22(27)21(30-24(17)18)13-16-8-6-9-20(28-2)23(16)29-3/h6,8-11,13,15,26H,4-5,7,12,14H2,1-3H3/b21-13-
• InChIKey: JSRUEBJBIBOHNI-BKUYFWCQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265484
• PubChem CID: 6216752

理论计算性质

• Acid pKa: 6.122294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8544583
• LogD (pH = 7.4): 2.5228648
• Log P: 2.5007448
• 摩尔折射率: 117.0571 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