N-(2,6-dichloropyridine-4-carboximidoyl)thiophene-2-carboxamide

• ChemBase编号: 86687
• 分子式: C11H7Cl2N3OS
• 平均质量: 300.16378
• 单一同位素质量: 298.96868822
• SMILES: N(C(=N)c1cc(nc(c1)Cl)Cl)C(=O)c1cccs1
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=N)NC(=O)c1cccs1
• InChI: InChI=1S/C11H7Cl2N3OS/c12-8-4-6(5-9(13)15-8)10(14)16-11(17)7-2-1-3-18-7/h1-5H,(H2,14,16,17)
• InChIKey: OAENAUFOMMICBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichloropyridine-4-carboximidoyl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,6-dichloropyridine-4-carboximidoyl)thiophene-2-carboxamide
• 别名: N2-[(2,6-dichloro-4-pyridyl)(imino)methyl]thiophene-2-carboxamide

登记号

• MDL号: MFCD00221285
• PubChem SID: 162073803
• PubChem CID: 2799880

理论计算性质

• Acid pKa: 12.6723995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.022872
• LogD (pH = 7.4): 3.0229795
• Log P: 3.022983
• 摩尔折射率: 84.31 cm^3
• 极化性: 27.098936 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true