7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 197952
• 分子式: C25H19ClO5
• 平均质量: 434.86836
• 单一同位素质量: 434.09210139
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c3c(cc(c1)Cl)COCO3)cc2)c1ccccc1
• Canonical SMILES: Clc1cc(COc2ccc3c(c2)oc(c(c3=O)c2ccccc2)C)c2c(c1)COCO2
• InChI: InChI=1S/C25H19ClO5/c1-15-23(16-5-3-2-4-6-16)24(27)21-8-7-20(11-22(21)31-15)29-13-18-10-19(26)9-17-12-28-14-30-25(17)18/h2-11H,12-14H2,1H3
• InChIKey: ZEVFRJNITHUHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-2-methyl-3-phenylchromen-4-one

登记号

• PubChem SID: 164253862
• PubChem CID: 1522843

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.367169
• LogD (pH = 7.4): 5.367169
• Log P: 5.367169
• 摩尔折射率: 118.3107 cm^3
• 极化性: 45.395782 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 4
• 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