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

• ChemBase编号: 208585
• 分子式: C25H30N2O7
• 平均质量: 470.5149
• 单一同位素质量: 470.20530131
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C25H30N2O7/c1-31-20-7-4-16(23(32-2)25(20)33-3)14-21-22(30)17-5-6-19(29)18(24(17)34-21)15-27-10-8-26(9-11-27)12-13-28/h4-7,14,28-29H,8-13,15H2,1-3H3/b21-14-
• InChIKey: WKQLAINDXPCJJZ-STZFKDTASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264495
• PubChem CID: 1784707

理论计算性质

• Acid pKa: 7.4614086
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.09459888
• LogD (pH = 7.4): 0.69180256
• Log P: 0.75904554
• 摩尔折射率: 129.3019 cm^3
• 极化性: 49.28938 Å^3
• 极化表面积: 100.93 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