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

• ChemBase编号: 223699
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C22H24N2O4/c25-13-12-23-8-10-24(11-9-23)15-18-19(26)7-6-17-21(27)20(28-22(17)18)14-16-4-2-1-3-5-16/h1-7,14,25-26H,8-13,15H2/b20-14-
• InChIKey: QQYWJMAZTDVBFG-ZHZULCJRSA-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-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-(phenylmethylidene)-1-benzofuran-3-one

登记号

• PubChem SID: 164279609
• PubChem CID: 7198078

理论计算性质

• Acid pKa: 1.4889251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3783487
• LogD (pH = 7.4): 1.1650938
• Log P: 1.2322601
• 摩尔折射率: 109.9123 cm^3
• 极化性: 41.703976 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 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