N-{2-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 687594
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c2c(ncn2CCNC(=O)C)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13(23)17-10-16(11-25-17)19-18(15-6-4-3-5-7-15)21-12-22(19)9-8-20-14(2)24/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)
• InChIKey: SHCSQHJHDPTKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(5-acetylthiophen-3-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(5-acetyl-3-thienyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.778501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9780633
• LogD (pH = 7.4): 2.1679246
• Log P: 2.1711457
• 摩尔折射率: 98.3737 cm^3
• 极化性: 40.02712 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6