methyl 2-(4-methyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)acetate

• ChemBase编号: 196304
• 分子式: C21H17F3O5
• 平均质量: 406.3518896
• 单一同位素质量: 406.1028083
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(C(F)(F)F)ccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3O5/c1-12-16-7-6-15(9-18(16)29-20(26)17(12)10-19(25)27-2)28-11-13-4-3-5-14(8-13)21(22,23)24/h3-9H,10-11H2,1-2H3
• InChIKey: PVNZBNCHPPIRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-methyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(4-methyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-3-yl)acetate

登记号

• PubChem SID: 164252214
• PubChem CID: 1305034

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.193176
• LogD (pH = 7.4): 4.193176
• Log P: 4.193176
• 摩尔折射率: 98.2727 cm^3
• 极化性: 37.064655 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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