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

• ChemBase编号: 189771
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(c(=O)c2c(c(CN3CCN(CC3)C)c(cc2)O)oc1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3
• InChIKey: TYFNOINQPUWVQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245681
• PubChem CID: 5344993

理论计算性质

• Acid pKa: 7.4828377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9085573
• LogD (pH = 7.4): 1.9895948
• Log P: 2.08376
• 摩尔折射率: 107.1187 cm^3
• 极化性: 41.105587 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 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