2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 599736
• 分子式: C15H16ClN3OS
• 平均质量: 321.82504
• 单一同位素质量: 321.07026083
• SMILES: n1c(cnc(c1)C)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3OS/c1-11-6-18-13(7-17-11)8-19-15(20)10-21-9-12-4-2-3-5-14(12)16/h2-7H,8-10H2,1H3,(H,19,20)
• InChIKey: CEVUYVNWIRIIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.8134775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5336573
• LogD (pH = 7.4): 1.5336709
• Log P: 1.5336726
• 摩尔折射率: 85.6775 cm^3
• 极化性: 33.40607 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.4
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6