(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 233428
• 分子式: C18H14F2N2O3S
• 平均质量: 376.3771664
• 单一同位素质量: 376.06931976
• SMILES: N1(C(=S)N/C(=C\c2ccc(cc2)OC)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\NC(=S)N(C1=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H14F2N2O3S/c1-24-13-6-2-11(3-7-13)10-15-16(23)22(18(26)21-15)12-4-8-14(9-5-12)25-17(19)20/h2-10,17H,1H3,(H,21,26)/b15-10-
• InChIKey: UQBZFNQHDUZFFR-GDNBJRDFSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03961160
• PubChem SID: 164289338
• PubChem CID: 2377333

理论计算性质

• Acid pKa: 10.732951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0604186
• LogD (pH = 7.4): 4.060223
• Log P: 4.0604224
• 摩尔折射率: 97.328 cm^3
• 极化性: 36.64061 Å^3
• 极化表面积: 50.8 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): 3.184

产品相关信息

• 纯度: 95%