2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide

• ChemBase编号: 84829
• 分子式: C14H13ClN2OS
• 平均质量: 292.78382
• 单一同位素质量: 292.04371173
• SMILES: N(c1cccnc1Sc1ccc(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1Sc1ccc(cc1)C
• InChI: InChI=1S/C14H13ClN2OS/c1-10-4-6-11(7-5-10)19-14-12(3-2-8-16-14)17-13(18)9-15/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: AIJOJZZVBYSSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide
• 别名: 2-chloro-N-{2-[(4-methylphenyl)thio]pyridin-3-yl}acetamide

登记号

• MDL号: MFCD01935723
• PubChem SID: 162071945
• PubChem CID: 2794943

理论计算性质

• Acid pKa: 11.583536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.827012
• LogD (pH = 7.4): 3.827226
• Log P: 3.827256
• 摩尔折射率: 81.5561 cm^3
• 极化性: 30.538311 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true