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

• ChemBase编号: 196097
• 分子式: C19H13ClF3NO4
• 平均质量: 411.7590296
• 单一同位素质量: 411.04852024
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H13ClF3NO4/c1-10-6-18(26)28-16-8-12(3-4-13(10)16)27-9-17(25)24-11-2-5-15(20)14(7-11)19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
• InChIKey: PYEQMYCQGYXPJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252007
• PubChem CID: 1800072

理论计算性质

• Acid pKa: 12.488327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.319261
• LogD (pH = 7.4): 4.3192577
• Log P: 4.3192616
• 摩尔折射率: 97.4342 cm^3
• 极化性: 35.808376 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