2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 195980
• 分子式: C19H14F3NO4
• 平均质量: 377.3139696
• 单一同位素质量: 377.08749259
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H14F3NO4/c1-11-7-18(25)27-16-9-14(5-6-15(11)16)26-10-17(24)23-13-4-2-3-12(8-13)19(20,21)22/h2-9H,10H2,1H3,(H,23,24)
• InChIKey: BAECATJKRQPHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-[3-(trifluoromethyl)phenyl]acetamide

登记号

• PubChem SID: 164251890
• PubChem CID: 1149747

理论计算性质

• Acid pKa: 12.485846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7152166
• LogD (pH = 7.4): 3.715213
• Log P: 3.7152166
• 摩尔折射率: 92.6294 cm^3
• 极化性: 33.833885 Å^3
• 极化表面积: 64.63 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