4-(6-bromo-2-oxo-2H-chromen-3-yl)-6-ethyl-7-methoxy-2H-chromen-2-one

• ChemBase编号: 198886
• 分子式: C21H15BrO5
• 平均质量: 427.2448
• 单一同位素质量: 426.01028558
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(c(c2)CC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CC)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C21H15BrO5/c1-3-11-7-15-14(9-20(23)26-19(15)10-18(11)25-2)16-8-12-6-13(22)4-5-17(12)27-21(16)24/h4-10H,3H2,1-2H3
• InChIKey: YBRJEJCXDILZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-6-ethyl-7-methoxy-2H-chromen-2-one
• IUPAC传统名: 4-(6-bromo-2-oxochromen-3-yl)-6-ethyl-7-methoxychromen-2-one

登记号

• PubChem SID: 164254796
• PubChem CID: 1803063

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4778724
• LogD (pH = 7.4): 4.4778724
• Log P: 4.4778724
• 摩尔折射率: 104.4603 cm^3
• 极化性: 39.577656 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 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