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

• ChemBase编号: 209700
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C24H27NO6/c1-28-19-10-7-15(22(29-2)24(19)30-3)13-20-21(27)16-8-9-18(26)17(23(16)31-20)14-25-11-5-4-6-12-25/h7-10,13,26H,4-6,11-12,14H2,1-3H3/b20-13-
• InChIKey: UQGOOCHRVVKHIU-MOSHPQCFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265610
• PubChem CID: 1787328

理论计算性质

• Acid pKa: 6.4688835
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1843144
• LogD (pH = 7.4): 2.0821111
• Log P: 2.0532148
• 摩尔折射率: 119.1015 cm^3
• 极化性: 45.283924 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