ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 191703
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c2nc3c(n2C)cccc3)c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C22H20N2O5/c1-4-12-10-13-17(11-16(12)25)29-20(22(27)28-5-2)18(19(13)26)21-23-14-8-6-7-9-15(14)24(21)3/h6-11,25H,4-5H2,1-3H3
• InChIKey: YVNQUFRHKLCEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164247613
• PubChem CID: 6068834

理论计算性质

• Acid pKa: 6.641511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2129416
• LogD (pH = 7.4): 3.431364
• Log P: 4.243134
• 摩尔折射率: 107.4707 cm^3
• 极化性: 41.850693 Å^3
• 极化表面积: 90.65 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