2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate

• ChemBase编号: 96197
• 分子式: C18H13ClF3NO3
• 平均质量: 383.7489296
• 单一同位素质量: 383.05360562
• SMILES: N1C(=O)C(c2c(cccc12)CCOC(=O)c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: O=C1Nc2c(C1Cl)c(CCOC(=O)c1ccc(cc1)C(F)(F)F)ccc2
• InChI: InChI=1S/C18H13ClF3NO3/c19-15-14-10(2-1-3-13(14)23-16(15)24)8-9-26-17(25)11-4-6-12(7-5-11)18(20,21)22/h1-7,15H,8-9H2,(H,23,24)
• InChIKey: CQTFFOKISXUFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate
• IUPAC传统名: 2-(3-chloro-2-oxo-1,3-dihydroindol-4-yl)ethyl 4-(trifluoromethyl)benzoate
• 别名: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD01764570
• PubChem SID: 162082846
• PubChem CID: 2781116

理论计算性质

• Acid pKa: 12.436651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.605943
• LogD (pH = 7.4): 4.6059394
• Log P: 4.605943
• 摩尔折射率: 91.3407 cm^3
• 极化性: 33.371246 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true