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

• ChemBase编号: 193761
• 分子式: C26H21ClO5
• 平均质量: 448.89494
• 单一同位素质量: 448.10775145
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1cc(Cl)ccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1cccc(c1)Cl)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H21ClO5/c1-2-17-11-20-24(13-23(17)31-14-16-4-3-5-19(27)10-16)32-15-21(26(20)28)18-6-7-22-25(12-18)30-9-8-29-22/h3-7,10-13,15H,2,8-9,14H2,1H3
• InChIKey: SXHHCXKBUNYPGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249671
• PubChem CID: 1796342

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9795375
• LogD (pH = 7.4): 5.9795375
• Log P: 5.9795375
• 摩尔折射率: 122.2204 cm^3
• 极化性: 47.15451 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