(2Z)-7-{[benzyl(methyl)amino]methyl}-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209729
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-26(30)25(34-27(19)20)13-18-12-23(32-3)24(33-4)14-22(18)31-2/h5-14,29H,15-16H2,1-4H3/b25-13-
• InChIKey: RVQIPLKPEUBFFD-MXAYSNPKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265639
• PubChem CID: 1787428

理论计算性质

• Acid pKa: 7.704096
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3942
• LogD (pH = 7.4): 3.1634607
• Log P: 3.1980987
• 摩尔折射率: 131.5721 cm^3
• 极化性: 50.067383 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 8
• 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