2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 608711
• 分子式: C14H16ClN3O2S
• 平均质量: 325.81374
• 单一同位素质量: 325.06517545
• SMILES: c1(nonc1C)CN(C(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3O2S/c1-10-13(17-20-16-10)7-18(2)14(19)9-21-8-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3
• InChIKey: DXQFEMIPCJHLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7815387
• LogD (pH = 7.4): 1.7815387
• Log P: 1.7815387
• 摩尔折射率: 85.2586 cm^3
• 极化性: 32.201797 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6