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

• ChemBase编号: 223301
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12O/C(=C\c3cc(OC)ccc3)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1cccc(c1)OC)/C2=O
• InChI: InChI=1S/C23H26N2O5/c1-29-17-4-2-3-16(13-17)14-21-22(28)18-5-6-20(27)19(23(18)30-21)15-25-9-7-24(8-10-25)11-12-26/h2-6,13-14,26-27H,7-12,15H2,1H3/b21-14-
• InChIKey: RBNFQZDATBAAIL-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-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164279211
• PubChem CID: 7198075

理论计算性质

• Acid pKa: 7.461558
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22068036
• LogD (pH = 7.4): 1.0074099
• Log P: 1.0745797
• 摩尔折射率: 116.3755 cm^3
• 极化性: 44.225273 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 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