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

• ChemBase编号: 198779
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12c(c(=O)c(c(o1)C)c1ccccc1)ccc(c2CN(C)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C19H19NO3/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12/h4-10,21H,11H2,1-3H3
• InChIKey: IVBPMCTZBKREST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254689
• PubChem CID: 5361814

理论计算性质

• Acid pKa: 5.302776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7010236
• LogD (pH = 7.4): 1.7699133
• Log P: 1.8426448
• 摩尔折射率: 92.0829 cm^3
• 极化性: 34.76313 Å^3
• 极化表面积: 49.77 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

• 分类: Derivatives & analogs of Natural Compounds