8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase编号: 218597
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c12c(c(=O)cc(o2)c2ccccc2)c(cc(c1CN(C)C)O)OC
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccccc1)CN(C)C
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-13-14(21)9-17(23-3)18-15(22)10-16(24-19(13)18)12-7-5-4-6-8-12/h4-10,21H,11H2,1-3H3
• InChIKey: DZMCYZBSYGOKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenylchromen-4-one

登记号

• PubChem SID: 164274507
• PubChem CID: 16408551

理论计算性质

• Acid pKa: 5.4157786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97128385
• LogD (pH = 7.4): 1.0610645
• Log P: 1.1450797
• 摩尔折射率: 93.958 cm^3
• 极化性: 35.435616 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