7-hydroxy-4,8-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 208509
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc2c(C)cc(=O)oc2c(c1O)C
• InChI: InChI=1S/C17H22N2O3/c1-11-8-15(20)22-17-12(2)16(21)13(9-14(11)17)10-19-6-4-18(3)5-7-19/h8-9,21H,4-7,10H2,1-3H3
• InChIKey: ZMNLWYJJHNSDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4,8-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4,8-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164264419
• PubChem CID: 5578001

理论计算性质

• Acid pKa: 7.1746445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54327035
• LogD (pH = 7.4): 0.86525923
• Log P: 0.94940555
• 摩尔折射率: 87.4455 cm^3
• 极化性: 33.27733 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