4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

• ChemBase编号: 312821
• 分子式: C16H13FN2O2S
• 平均质量: 316.3500232
• 单一同位素质量: 316.06817689
• SMILES: c1(ccc(cc1)Cn1c(=O)n(sc1=O)c1ccc(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1)n1sc(=O)n(c1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
• InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
• 别名: CCG 50014

登记号

• CAS号: 883050-24-6

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.390431
• LogD (pH = 7.4): 4.390431
• Log P: 4.390431
• 摩尔折射率: 83.7199 cm^3
• 极化性: 31.683353 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base