3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4H-chromen-4-one hydrochloride

• ChemBase编号: 181781
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(c(c(c(c2)CN(C)C)O)C)oc1.Cl
• Canonical SMILES: CN(Cc1cc2c(=O)c(coc2c(c1O)C)c1cc2c(o1)cccc2)C.Cl
• InChI: InChI=1S/C21H19NO4.ClH/c1-12-19(23)14(10-22(2)3)8-15-20(24)16(11-25-21(12)15)18-9-13-6-4-5-7-17(13)26-18;/h4-9,11,23H,10H2,1-3H3;1H
• InChIKey: ACPJASQZQJONSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4H-chromen-4-one hydrochloride
• IUPAC传统名: 3-(1-benzofuran-2-yl)-6-[(dimethylamino)methyl]-7-hydroxy-8-methylchromen-4-one hydrochloride

登记号

• PubChem SID: 164237691
• PubChem CID: 52993211

理论计算性质

• Acid pKa: 5.72358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8258789
• LogD (pH = 7.4): 2.2032104
• Log P: 2.2117188
• 摩尔折射率: 100.0236 cm^3
• 极化性: 39.071766 Å^3
• 极化表面积: 62.91 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds