2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 82976
• 分子式: C13H13ClN2O2S
• 平均质量: 296.77252
• 单一同位素质量: 296.03862635
• SMILES: n1c(cc(cc1)C(=O)NCCSCc1ccco1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCCSCc1ccco1
• InChI: InChI=1S/C13H13ClN2O2S/c14-12-8-10(3-4-15-12)13(17)16-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,16,17)
• InChIKey: QOLCXULJMFQROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-{2-[(2-furylmethyl)thio]ethyl}isonicotinamide

登记号

• MDL号: MFCD01566573
• PubChem SID: 162070095
• PubChem CID: 2779397

理论计算性质

• Acid pKa: 13.801622
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9715145
• LogD (pH = 7.4): 1.9715149
• Log P: 1.971515
• 摩尔折射率: 78.0749 cm^3
• 极化性: 29.287928 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true