6-[(dimethylamino)methyl]-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 210646
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN(C)C
• Canonical SMILES: CN(Cc1cc2c(C)cc(=O)oc2c(c1O)C)C
• InChI: InChI=1S/C14H17NO3/c1-8-5-12(16)18-14-9(2)13(17)10(6-11(8)14)7-15(3)4/h5-6,17H,7H2,1-4H3
• InChIKey: PAXVRKSOMJZBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 6-[(dimethylamino)methyl]-7-hydroxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164266556
• PubChem CID: 5580102

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.0698447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53567636
• LogD (pH = 7.4): 0.7905488
• Log P: 0.8938446
• 摩尔折射率: 71.3954 cm^3
• 极化性: 26.954514 Å^3
• 极化表面积: 49.77 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds