(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 210237
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCC(CC1)C)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCC(CC1)C)O)OC
• InChI: InChI=1S/C25H29NO6/c1-15-7-9-26(10-8-15)14-18-19(27)6-5-17-24(28)23(32-25(17)18)12-16-11-21(30-3)22(31-4)13-20(16)29-2/h5-6,11-13,15,27H,7-10,14H2,1-4H3/b23-12-
• InChIKey: CUEJDLGYXZXMPX-FMCGGJTJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164266147
• PubChem CID: 1790687

理论计算性质

• Acid pKa: 6.1433735
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5630631
• LogD (pH = 7.4): 2.2451453
• Log P: 2.2229576
• 摩尔折射率: 123.6501 cm^3
• 极化性: 47.120262 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6
• 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