5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 210436
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C17H22N2O3/c1-11-8-14-16(12(2)9-15(20)22-14)17(21)13(11)10-19-6-4-18(3)5-7-19/h8-9,21H,4-7,10H2,1-3H3
• InChIKey: WGUZLTHKEOYMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164266346
• PubChem CID: 5579854

理论计算性质

• Acid pKa: 6.632723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30056626
• LogD (pH = 7.4): 0.74963045
• Log P: 0.753506
• 摩尔折射率: 87.4455 cm^3
• 极化性: 33.277615 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 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