3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl acetate

• ChemBase编号: 192326
• 分子式: C19H13F3O5
• 平均质量: 378.2987296
• 单一同位素质量: 378.07150818
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C)cc2)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)OC(=O)C
• InChI: InChI=1S/C19H13F3O5/c1-10(23)26-13-7-8-14-15(9-13)27-18(19(20,21)22)16(17(14)24)11-3-5-12(25-2)6-4-11/h3-9H,1-2H3
• InChIKey: ZMNDKKMISXIGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl acetate

登记号

• PubChem SID: 164248236
• PubChem CID: 2907846

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5875192
• LogD (pH = 7.4): 3.5875192
• Log P: 3.5875192
• 摩尔折射率: 89.8564 cm^3
• 极化性: 33.41011 Å^3
• 极化表面积: 61.83 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