1-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase编号: 118619
• 分子式: C17H14F2N2O2S
• 平均质量: 348.3670664
• 单一同位素质量: 348.07440514
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(OC(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H14F2N2O2S/c1-22-13-6-2-11(3-7-13)15-10-20-17(24)21(15)12-4-8-14(9-5-12)23-16(18)19/h2-10,16H,1H3,(H,20,24)
• InChIKey: SSHYISDNEIPKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-3H-imidazole-2-thione
• 别名: 1-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-1,3-dihydro-2H-imidazole-2-thione

登记号

• PubChem SID: 162106928
• PubChem CID: 33680398

理论计算性质

• Acid pKa: 9.702613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.312924
• LogD (pH = 7.4): 4.3109536
• Log P: 4.312949
• 摩尔折射率: 91.6282 cm^3
• 极化性: 34.689335 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.16092

产品相关信息

• 纯度: 95+%