2-chloro-N-{[(2,5-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase编号: 235877
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: c1(NC(=O)CN(C(=O)CCl)C)c(ccc(c1)C)C
• Canonical SMILES: CN(C(=O)CCl)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C13H17ClN2O2/c1-9-4-5-10(2)11(6-9)15-12(17)8-16(3)13(18)7-14/h4-6H,7-8H2,1-3H3,(H,15,17)
• InChIKey: XLDXUBLCQLMNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2,5-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-chloro-N-{[(2,5-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide
• 别名: 2-chloro-N-{2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}-N-methylacetamide

登记号

• MDL号: MFCD06342764
• PubChem SID: 164291787
• PubChem CID: 2080995

理论计算性质

• Acid pKa: 13.612694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8935356
• LogD (pH = 7.4): 1.8935354
• Log P: 1.8935356
• 摩尔折射率: 73.4568 cm^3
• 极化性: 27.321842 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.601

产品相关信息

• 纯度: 95%