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

• ChemBase编号: 195505
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C19H26N2O3/c1-3-4-5-14-12-18(23)24-19-15(14)6-7-17(22)16(19)13-21-10-8-20(2)9-11-21/h6-7,12,22H,3-5,8-11,13H2,1-2H3
• InChIKey: KDKPNWODXFTQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251415
• PubChem CID: 5554589

理论计算性质

• Acid pKa: 6.7437406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5543103
• LogD (pH = 7.4): 1.6773152
• Log P: 1.6494612
• 摩尔折射率: 96.2073 cm^3
• 极化性: 37.035965 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 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