ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 195368
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(CC)CC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(CC)CC
• InChI: InChI=1S/C21H27NO6/c1-5-22(6-2)19(23)13-27-15-8-9-16-14(4)17(10-11-20(24)26-7-3)21(25)28-18(16)12-15/h8-9,12H,5-7,10-11,13H2,1-4H3
• InChIKey: NXLZJLYDQIWJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164251278
• PubChem CID: 1748834

理论计算性质

• Acid pKa: 16.591719
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2242398
• LogD (pH = 7.4): 2.2242398
• Log P: 2.2242398
• 摩尔折射率: 104.2334 cm^3
• 极化性: 40.48085 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10
• 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