2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 772904
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: c1(nocc1)C(N(C(=O)CSCc1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN2O2S/c1-11(14-7-8-20-17-14)18(2)15(19)10-21-9-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3
• InChIKey: ASJJMEHVQNCINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-(1-isoxazol-3-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9946327
• LogD (pH = 7.4): 2.994633
• Log P: 2.994633
• 摩尔折射率: 86.2324 cm^3
• 极化性: 33.115505 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.66
• LOG S: -3.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6