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

• ChemBase编号: 210099
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C25H30N2O6/c1-5-26-10-12-27(13-11-26)15-18-19(28)8-7-17-22(29)21(33-24(17)18)14-16-6-9-20(30-2)25(32-4)23(16)31-3/h6-9,14,28H,5,10-13,15H2,1-4H3/b21-14-
• InChIKey: DDHPVUAHAUKXDL-STZFKDTASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266009
• PubChem CID: 6216801

理论计算性质

• Acid pKa: 6.595875
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.67967623
• LogD (pH = 7.4): 1.604707
• Log P: 1.6072375
• 摩尔折射率: 127.7582 cm^3
• 极化性: 48.651093 Å^3
• 极化表面积: 80.7 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