7-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8-methyl-2H-chromen-2-one

• ChemBase编号: 206936
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(c(cc(=O)o1)CN1CCN(c3ccc(cc3)OC)CC1)ccc(c2C)O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C22H24N2O4/c1-15-20(25)8-7-19-16(13-21(26)28-22(15)19)14-23-9-11-24(12-10-23)17-3-5-18(27-2)6-4-17/h3-8,13,25H,9-12,14H2,1-2H3
• InChIKey: HBXQWBVMQHYSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8-methyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8-methylchromen-2-one

登记号

• PubChem SID: 164262846
• PubChem CID: 5576731

理论计算性质

• Acid pKa: 8.225188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8062662
• LogD (pH = 7.4): 3.090673
• Log P: 3.0428145
• 摩尔折射率: 109.366 cm^3
• 极化性: 41.32369 Å^3
• 极化表面积: 62.24 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