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

• ChemBase编号: 200735
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H17NO3/c1-19(2)10-14-16(20)9-8-13-17(21)15(11-22-18(13)14)12-6-4-3-5-7-12/h3-9,11,20H,10H2,1-2H3
• InChIKey: GAOPHGBTHDAMKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256645
• PubChem CID: 5342577

理论计算性质

• Acid pKa: 5.3113246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4959135
• LogD (pH = 7.4): 1.5690027
• Log P: 1.641168
• 摩尔折射率: 86.2638 cm^3
• 极化性: 32.919956 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