4-(butoxycarbonyl)phenyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 189500
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Oc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H18O6/c1-2-3-12-25-19(22)14-8-10-16(11-9-14)26-20(23)17-13-15-6-4-5-7-18(15)27-21(17)24/h4-11,13H,2-3,12H2,1H3
• InChIKey: YYOVBEFGZZLKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(butoxycarbonyl)phenyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: 4-(butoxycarbonyl)phenyl 2-oxochromene-3-carboxylate

登记号

• PubChem SID: 164245410
• PubChem CID: 1565579

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7351646
• LogD (pH = 7.4): 4.7351646
• Log P: 4.7351646
• 摩尔折射率: 98.0685 cm^3
• 极化性: 37.839252 Å^3
• 极化表面积: 78.9 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: Rare Derivatives of Natural Compounds