methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 228212
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(Cc1ccccc1)C)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C22H23NO5/c1-14-16-9-10-19(24)18(13-23(2)12-15-7-5-4-6-8-15)21(16)28-22(26)17(14)11-20(25)27-3/h4-10,24H,11-13H2,1-3H3
• InChIKey: WQIYKDMALCBQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164284122
• PubChem CID: 71755327

理论计算性质

• Acid pKa: 6.5820193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78860193
• LogD (pH = 7.4): 1.8016696
• Log P: 1.7990643
• 摩尔折射率: 106.3594 cm^3
• 极化性: 41.072475 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 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