2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 331785
• 分子式: C15H20ClNO2S
• 平均质量: 313.8428
• 单一同位素质量: 313.09032757
• SMILES: C1(CC1)(CNC(=O)CSCc1c(Cl)cccc1)COC
• Canonical SMILES: COCC1(CNC(=O)CSCc2ccccc2Cl)CC1
• InChI: InChI=1S/C15H20ClNO2S/c1-19-11-15(6-7-15)10-17-14(18)9-20-8-12-4-2-3-5-13(12)16/h2-5H,6-11H2,1H3,(H,17,18)
• InChIKey: FEQPHPNBEHTQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.862292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5526357
• LogD (pH = 7.4): 2.5526357
• Log P: 2.5526357
• 摩尔折射率: 84.1754 cm^3
• 极化性: 33.012917 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.25
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8