2-chloro-N-{[(2-ethylphenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase编号: 234501
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(Nc1c(CC)cccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1CC)C
• InChI: InChI=1S/C13H17ClN2O2/c1-3-10-6-4-5-7-11(10)15-12(17)9-16(2)13(18)8-14/h4-7H,3,8-9H2,1-2H3,(H,15,17)
• InChIKey: IJSPOXPOJXUETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2-ethylphenyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-chloro-N-{[(2-ethylphenyl)carbamoyl]methyl}-N-methylacetamide
• 别名: 2-chloro-N-{2-[(2-ethylphenyl)amino]-2-oxoethyl}-N-methylacetamide

登记号

• MDL号: MFCD05273560
• PubChem SID: 164290411
• PubChem CID: 2110804

理论计算性质

• Acid pKa: 13.549644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8246828
• LogD (pH = 7.4): 1.8246826
• Log P: 1.8246828
• 摩尔折射率: 73.0166 cm^3
• 极化性: 27.396034 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.411

产品相关信息

• 纯度: 95%