3-chloro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 737432
• 分子式: C15H12ClN3OS
• 平均质量: 317.79328
• 单一同位素质量: 317.0389607
• SMILES: c1(C(=O)NCc2c(n3cncc3)cccc2)c(ccs1)Cl
• Canonical SMILES: O=C(c1sccc1Cl)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C15H12ClN3OS/c16-12-5-8-21-14(12)15(20)18-9-11-3-1-2-4-13(11)19-7-6-17-10-19/h1-8,10H,9H2,(H,18,20)
• InChIKey: SBSVFSOPCNMTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{[2-(imidazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 3-chloro-N-[2-(1H-imidazol-1-yl)benzyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.57731
• LogD (pH = 7.4): 3.0197515
• Log P: 3.052126
• 摩尔折射率: 94.2888 cm^3
• 极化性: 32.256332 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4