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

• ChemBase编号: 233432
• 分子式: C19H16F2N2O4S
• 平均质量: 406.4031464
• 单一同位素质量: 406.07988444
• SMILES: N1(C(=S)N/C(=C\c2cc(c(cc2)O)OCC)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: CCOc1cc(ccc1O)/C=C/1\NC(=S)N(C1=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C19H16F2N2O4S/c1-2-26-16-10-11(3-8-15(16)24)9-14-17(25)23(19(28)22-14)12-4-6-13(7-5-12)27-18(20)21/h3-10,18,24H,2H2,1H3,(H,22,28)/b14-9-
• InChIKey: FCTKYHHRNKCWPN-ZROIWOOFSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03961117
• PubChem SID: 164289342
• PubChem CID: 2376491

理论计算性质

• Acid pKa: 9.724194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.113638
• LogD (pH = 7.4): 4.111625
• Log P: 4.113665
• 摩尔折射率: 104.0575 cm^3
• 极化性: 39.121216 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.976

产品相关信息

• 纯度: 95%