ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate

• ChemBase编号: 180931
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)OCC)CC)cc2)C)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)CC)CC
• InChI: InChI=1S/C18H22O5/c1-5-13-11(4)14-9-8-12(10-16(14)23-17(13)19)22-15(6-2)18(20)21-7-3/h8-10,15H,5-7H2,1-4H3
• InChIKey: IGMGMSQQFZXJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate
• IUPAC传统名: ethyl 2-[(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy]butanoate

登记号

• PubChem SID: 164236841
• PubChem CID: 2885657

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8371742
• LogD (pH = 7.4): 3.8371742
• Log P: 3.8371742
• 摩尔折射率: 85.8721 cm^3
• 极化性: 33.723385 Å^3
• 极化表面积: 61.83 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