(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 230052
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: N1(C(=N/C(=C/c2ccc(cc2)OC)/C1=O)S)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1cc(C)cc(c1)C)S
• InChI: InChI=1S/C19H18N2O2S/c1-12-8-13(2)10-15(9-12)21-18(22)17(20-19(21)24)11-14-4-6-16(23-3)7-5-14/h4-11H,1-3H3,(H,20,24)/b17-11+
• InChIKey: QDXJXGLNIPJFPO-GZTJUZNOSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5E)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylimidazol-4-one
• 别名: 3-(3,5-Dimethyl-phenyl)-2-mercapto-5-(4-methoxy-benzylidene)-3,5-dihydro-imidazol-4-one

登记号

• MDL号: MFCD03147386
• PubChem SID: 164285962
• PubChem CID: 2387937

理论计算性质

• Acid pKa: 6.138285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6786523
• LogD (pH = 7.4): 3.8410096
• Log P: 4.7614274
• 摩尔折射率: 99.5961 cm^3
• 极化性: 37.445293 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.114

产品相关信息

• 纯度: 95%