7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4H-chromen-4-one

• ChemBase编号: 193820
• 分子式: C26H21BrO5
• 平均质量: 493.34594
• 单一同位素质量: 492.05723577
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1ccc(Br)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccc(cc1)Br)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H21BrO5/c1-2-17-11-20-24(13-23(17)31-14-16-3-6-19(27)7-4-16)32-15-21(26(20)28)18-5-8-22-25(12-18)30-10-9-29-22/h3-8,11-13,15H,2,9-10,14H2,1H3
• InChIKey: UUQDMQIVSDYKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4H-chromen-4-one
• IUPAC传统名: 7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylchromen-4-one

登记号

• PubChem SID: 164249730
• PubChem CID: 1796365

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1442456
• LogD (pH = 7.4): 6.1442456
• Log P: 6.1442456
• 摩尔折射率: 125.0384 cm^3
• 极化性: 48.013287 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds