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

• ChemBase编号: 205553
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C22H24N2O4/c1-15-11-21-19(13-20(15)25)16(12-22(26)28-21)14-23-7-9-24(10-8-23)17-3-5-18(27-2)6-4-17/h3-6,11-13,25H,7-10,14H2,1-2H3
• InChIKey: VHKNBGQVVWFISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-7-methylchromen-2-one

登记号

• PubChem SID: 164261463
• PubChem CID: 1773663

理论计算性质

• Acid pKa: 9.7118025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9310665
• LogD (pH = 7.4): 3.1902437
• Log P: 3.3011541
• 摩尔折射率: 109.366 cm^3
• 极化性: 41.322308 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