3-benzyl-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 197729
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCN(CC1)C)O)C)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-16-18-8-9-21(26)20(15-25-12-10-24(2)11-13-25)22(18)28-23(27)19(16)14-17-6-4-3-5-7-17/h3-9,26H,10-15H2,1-2H3
• InChIKey: MNACPHVXJWATKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 3-benzyl-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164253639
• PubChem CID: 5571621

理论计算性质

• Acid pKa: 6.7262096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2038623
• LogD (pH = 7.4): 2.313769
• Log P: 2.2833755
• 摩尔折射率: 111.4574 cm^3
• 极化性: 42.95469 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 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