3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 231064
• 分子式: C16H8F6N2OS
• 平均质量: 390.3029392
• 单一同位素质量: 390.02615321
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(C(F)(F)F)ccc(C(F)(F)F)c1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H8F6N2OS/c17-15(18,19)8-5-6-10(16(20,21)22)12(7-8)24-13(25)9-3-1-2-4-11(9)23-14(24)26/h1-7H,(H,23,26)
• InChIKey: ZZTXJQCGGACHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2,5-bis(trifluoromethyl)phenyl]-2-sulfanylquinazolin-4-one
• 别名: 3-(2,5-Bis-trifluoromethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

登记号

• MDL号: MFCD03956554
• PubChem SID: 164286974
• PubChem CID: 2389291

理论计算性质

• Acid pKa: 5.4709935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.114091
• LogD (pH = 7.4): 4.315448
• Log P: 5.3976836
• 摩尔折射率: 87.2799 cm^3
• 极化性: 30.3369 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.599

产品相关信息

• 纯度: 95%