2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 234865
• 分子式: C12H15ClN2O3
• 平均质量: 270.7121
• 单一同位素质量: 270.07712003
• SMILES: c1(NC(=O)CNC(=O)CCl)c(ccc(c1)C)OC
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C12H15ClN2O3/c1-8-3-4-10(18-2)9(5-8)15-12(17)7-14-11(16)6-13/h3-5H,6-7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: KZUQPLKJLQVAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide
• 别名: 2-chloro-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}acetamide

登记号

• MDL号: MFCD06337041
• PubChem SID: 164290775
• PubChem CID: 2120330

理论计算性质

• Acid pKa: 10.30866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9987609
• LogD (pH = 7.4): 0.9982917
• Log P: 0.9987669
• 摩尔折射率: 69.9821 cm^3
• 极化性: 26.282192 Å^3
• 极化表面积: 67.43 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

• 熔点: 121 - 123°C
• 疏水性(logP): 0.808

产品相关信息

• 纯度: 95%