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

• ChemBase编号: 224019
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12O/C(=C\c3c(OC)cccc3)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)/C2=O
• InChI: InChI=1S/C23H26N2O5/c1-29-20-5-3-2-4-16(20)14-21-22(28)17-6-7-19(27)18(23(17)30-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/b21-14-
• InChIKey: JYBQLCMGBUPOSU-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-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-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164279929
• PubChem CID: 7198064

理论计算性质

• Acid pKa: 7.4614153
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22074087
• LogD (pH = 7.4): 1.007157
• Log P: 1.0743967
• 摩尔折射率: 116.3755 cm^3
• 极化性: 44.22681 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