8-[(dimethylamino)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 198845
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)10-14-16(21)9-8-13-18(22)15(11-24-19(13)14)12-6-4-5-7-17(12)23-3/h4-9,11,21H,10H2,1-3H3
• InChIKey: ZXEHNIGPWQUWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

登记号

• PubChem SID: 164254755
• PubChem CID: 5348571

理论计算性质

• Acid pKa: 5.3062983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3397768
• LogD (pH = 7.4): 1.410812
• Log P: 1.4830985
• 摩尔折射率: 92.727 cm^3
• 极化性: 35.435673 Å^3
• 极化表面积: 59.0 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