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

• ChemBase编号: 209561
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C26H25NO5/c1-27(15-17-7-5-4-6-8-17)16-20-21(28)11-10-19-25(29)24(32-26(19)20)14-18-9-12-22(30-2)23(13-18)31-3/h4-14,28H,15-16H2,1-3H3/b24-14-
• InChIKey: JYJDCMXYOCDRDI-OYKKKHCWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265471
• PubChem CID: 1786973

理论计算性质

• Acid pKa: 6.422448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.551759
• LogD (pH = 7.4): 3.321361
• Log P: 3.3559382
• 摩尔折射率: 125.1089 cm^3
• 极化性: 47.5488 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 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