6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

• ChemBase编号: 121601
• 分子式: C14H9ClF3NO2
• 平均质量: 315.6749696
• 单一同位素质量: 315.02739087
• SMILES: C1(C#CC2CC2)(c2c(NC(=O)O1)ccc(c2)Cl)C(F)(F)F
• Canonical SMILES: FC(C1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
• InChI: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
• InChIKey: XPOQHMRABVBWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
• IUPAC传统名: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
• 别名: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1H-benzo[d][1,3]oxazin-2(4H)-one

登记号

• PubChem SID: 162215954
• PubChem CID: 3203

理论计算性质

• Acid pKa: 12.523443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4565263
• LogD (pH = 7.4): 4.4565234
• Log P: 4.4565263
• 摩尔折射率: 71.3423 cm^3
• 极化性: 25.755894 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true