2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase编号: 230760
• 分子式: C15H12F2N2O4S
• 平均质量: 354.3285864
• 单一同位素质量: 354.04858431
• SMILES: c1(c(SCC(=O)Nc2c(OC(F)F)cccc2)nccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1OC(F)F)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C15H12F2N2O4S/c16-15(17)23-11-6-2-1-5-10(11)19-12(20)8-24-13-9(14(21)22)4-3-7-18-13/h1-7,15H,8H2,(H,19,20)(H,21,22)
• InChIKey: HJKGNQBYZRTBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• 别名: 2-[(2-Difluoromethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid

登记号

• MDL号: MFCD03949346
• PubChem SID: 164286670
• PubChem CID: 2341504

理论计算性质

• Acid pKa: 3.6913223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1608144
• LogD (pH = 7.4): -0.31806174
• Log P: 2.8642268
• 摩尔折射率: 85.2113 cm^3
• 极化性: 31.45582 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100 - 101°C
• 疏水性(logP): 1.714

产品相关信息

• 纯度: 95%