(4E)-4-[(5-methoxy-1H-indol-3-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 36773
• 分子式: C19H15N3O2S
• 平均质量: 349.4063
• 单一同位素质量: 349.08849774
• SMILES: N1(C(=N/C(=C/c2c3c([nH]c2)ccc(c3)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C19H15N3O2S/c1-24-14-7-8-16-15(10-14)12(11-20-16)9-17-18(23)22(19(25)21-17)13-5-3-2-4-6-13/h2-11,20H,1H3,(H,21,25)/b17-9+
• InChIKey: ZESRHQMIXDGOHA-RQZCQDPDSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(5-methoxy-1H-indol-3-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5E)-5-[(5-methoxy-1H-indol-3-yl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• 别名: (5E)-2-Mercapto-5-[(5-methoxy-1H-indol-3-yl)-methylene]-3-phenyl-3,5-dihydro-4H-imidazol-4-one

登记号

• MDL号: MFCD12028026
• PubChem SID: 161000080
• PubChem CID: 25220411

理论计算性质

• Acid pKa: 6.1300015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7491467
• LogD (pH = 7.4): 2.9097948
• Log P: 3.8333464
• 摩尔折射率: 100.6002 cm^3
• 极化性: 39.13136 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false