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

• ChemBase编号: 209518
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3CN(Cc2ccccc2)C)O)cc(c1OC)OC
• InChI: InChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-25(30)22(34-26(19)20)12-18-13-23(31-2)27(33-4)24(14-18)32-3/h5-14,29H,15-16H2,1-4H3/b22-12-
• InChIKey: ZELUUNGVTCNOHQ-UUYOSTAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265428
• PubChem CID: 1786823

理论计算性质

• Acid pKa: 6.4224305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.394093
• LogD (pH = 7.4): 3.163679
• Log P: 3.1982589
• 摩尔折射率: 131.5721 cm^3
• 极化性: 50.06826 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