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

• ChemBase编号: 36764
• 分子式: C17H14N2OS
• 平均质量: 294.37086
• 单一同位素质量: 294.08268408
• SMILES: N1(C(=N/C(=C/c2cc(ccc2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C17H14N2OS/c1-12-6-5-7-13(10-12)11-15-16(20)19(17(21)18-15)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,21)/b15-11+
• InChIKey: LMBBNHOHGGTJFA-RVDMUPIBSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028018
• PubChem SID: 161000071
• PubChem CID: 25220408

理论计算性质

• Acid pKa: 6.243087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.339154
• LogD (pH = 7.4): 3.5275629
• Log P: 4.4056773
• 摩尔折射率: 88.0917 cm^3
• 极化性: 33.17511 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 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