2-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 733762
• 分子式: C19H21N3O3S2
• 平均质量: 403.51834
• 单一同位素质量: 403.10243355
• SMILES: S(=O)(=O)(CCn1c(c2cc(sc2)C(=O)C)c(nc1)c1ccccc1)N(C)C
• Canonical SMILES: CC(=O)c1scc(c1)c1n(cnc1c1ccccc1)CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H21N3O3S2/c1-14(23)17-11-16(12-26-17)19-18(15-7-5-4-6-8-15)20-13-22(19)9-10-27(24,25)21(2)3/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: LIRZZZHKOXPDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(5-acetylthiophen-3-yl)-4-phenylimidazol-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-[5-(5-acetyl-3-thienyl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.852772
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8490013
• LogD (pH = 7.4): 2.0388293
• Log P: 2.04205
• 摩尔折射率: 106.9952 cm^3
• 极化性: 44.11223 Å^3
• 极化表面积: 72.27 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.25
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6