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

• ChemBase编号: 218537
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c12c(c(c(cc2oc(cc1=O)c1ccccc1)OC)CN(C)C)O
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1CN(C)C)O)c1ccccc1
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-13-16(23-3)10-17-18(19(13)22)14(21)9-15(24-17)12-7-5-4-6-8-12/h4-10,22H,11H2,1-3H3
• InChIKey: OQSSEBVUBPPISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 6-[(dimethylamino)methyl]-5-hydroxy-7-methoxy-2-phenylchromen-4-one

登记号

• PubChem SID: 164274447
• PubChem CID: 16408496

理论计算性质

• Acid pKa: 6.797803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3555155
• LogD (pH = 7.4): 2.5267704
• Log P: 2.4663064
• 摩尔折射率: 93.958 cm^3
• 极化性: 35.435585 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