6-{[benzyl(methyl)amino]methyl}-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase编号: 209197
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc2c(c(c1O)C)oc(=O)c(c2C)C)Cc1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3
• InChIKey: BJEXHFQZHGWYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(methyl)amino]methyl}-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC传统名: 6-{[benzyl(methyl)amino]methyl}-7-hydroxy-3,4,8-trimethylchromen-2-one

登记号

• PubChem SID: 164265107
• PubChem CID: 5578369

理论计算性质

• Acid pKa: 7.0484953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6215011
• LogD (pH = 7.4): 2.940461
• Log P: 3.035661
• 摩尔折射率: 100.3651 cm^3
• 极化性: 38.39702 Å^3
• 极化表面积: 49.77 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