ethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase编号: 206573
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OCC)cccc1)cc(c(c2)C)O
• Canonical SMILES: CCOC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C20H19NO5/c1-3-25-20(24)14-6-4-5-7-16(14)21-11-13-9-19(23)26-18-8-12(2)17(22)10-15(13)18/h4-10,21-22H,3,11H2,1-2H3
• InChIKey: PEVDOHMVTXLZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate
• IUPAC传统名: ethyl 2-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}benzoate

登记号

• PubChem SID: 164262483
• PubChem CID: 1776014

理论计算性质

• Acid pKa: 9.710954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9866478
• LogD (pH = 7.4): 3.9846191
• Log P: 3.986725
• 摩尔折射率: 99.3918 cm^3
• 极化性: 36.9173 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 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