2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(N-methylacetamido)phenyl]methyl}acetamide

• ChemBase编号: 824614
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: N(C(=O)C)(c1cc(CNC(=O)CSCc2c(Cl)cccc2)ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)N(C(=O)C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O2S/c1-14(23)22(2)17-8-5-6-15(10-17)11-21-19(24)13-25-12-16-7-3-4-9-18(16)20/h3-10H,11-13H2,1-2H3,(H,21,24)
• InChIKey: LALMHPWWTAZDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(N-methylacetamido)phenyl]methyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(N-methylacetamido)phenyl]methyl}acetamide
• 别名: N-{3-[acetyl(methyl)amino]benzyl}-2-[(2-chlorobenzyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.659649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8579516
• LogD (pH = 7.4): 2.8579516
• Log P: 2.8579516
• 摩尔折射率: 103.9009 cm^3
• 极化性: 40.14424 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7