2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 384742
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: N(C(c1ncccc1)COC)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O2S/c1-22-10-16(15-8-4-5-9-19-15)20-17(21)12-23-11-13-6-2-3-7-14(13)18/h2-9,16H,10-12H2,1H3,(H,20,21)
• InChIKey: UNVDFQGQYNXOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-(2-methoxy-1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.856024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.772428
• LogD (pH = 7.4): 2.784782
• Log P: 2.7849555
• 摩尔折射率: 94.0317 cm^3
• 极化性: 36.90579 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8