(5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 233445
• 分子式: C19H17F2N3O2S
• 平均质量: 389.4189864
• 单一同位素质量: 389.10095424
• SMILES: N1(C(=S)N/C(=C\c2ccc(N(C)C)cc2)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2)N(C)C)/C1=O)F
• InChI: InChI=1S/C19H17F2N3O2S/c1-23(2)13-5-3-12(4-6-13)11-16-17(25)24(19(27)22-16)14-7-9-15(10-8-14)26-18(20)21/h3-11,18H,1-2H3,(H,22,27)/b16-11-
• InChIKey: GNUUTPCKXKIRIN-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• 别名: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[4-(dimethylamino)benzylidene]-2-thioxoimidazolidin-4-one

登记号

• MDL号: MFCD03961621
• PubChem SID: 164289355
• PubChem CID: 2378277

理论计算性质

• Acid pKa: 10.733262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.280395
• LogD (pH = 7.4): 4.325331
• Log P: 4.3261375
• 摩尔折射率: 105.2934 cm^3
• 极化性: 38.917408 Å^3
• 极化表面积: 44.81 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

• 疏水性(logP): 3.43

产品相关信息

• 纯度: 95%