butyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 180613
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)OCCCC)CC
• Canonical SMILES: CCCCOC(=O)COc1cc2oc(=O)cc(c2cc1CC)C
• InChI: InChI=1S/C18H22O5/c1-4-6-7-21-18(20)11-22-15-10-16-14(9-13(15)5-2)12(3)8-17(19)23-16/h8-10H,4-7,11H2,1-3H3
• InChIKey: KOYZKXVEXUEMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: butyl 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164236523
• PubChem CID: 1747482

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8308494
• LogD (pH = 7.4): 3.8308494
• Log P: 3.8308494
• 摩尔折射率: 86.6633 cm^3
• 极化性: 33.648064 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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