3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 196893
• 分子式: C25H20O7
• 平均质量: 432.4221
• 单一同位素质量: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H20O7/c1-2-15-11-17-22(13-21(15)32-25(27)20-5-3-8-29-20)31-14-18(24(17)26)16-6-7-19-23(12-16)30-10-4-9-28-19/h3,5-8,11-14H,2,4,9-10H2,1H3
• InChIKey: NBTUIIOMVQKJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164252803
• PubChem CID: 1050232

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5903325
• LogD (pH = 7.4): 4.5903325
• Log P: 4.5903325
• 摩尔折射率: 115.399 cm^3
• 极化性: 44.08144 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 5
• 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