2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide

• ChemBase编号: 234607
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: c1(NC(=O)CNC(=O)C(Cl)C)c(cccc1C)C
• Canonical SMILES: CC(C(=O)NCC(=O)Nc1c(C)cccc1C)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-8-5-4-6-9(2)12(8)16-11(17)7-15-13(18)10(3)14/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ODVCCMHXEFKDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide
• IUPAC传统名: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide
• 别名: 2-chloro-N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}propanamide

登记号

• MDL号: MFCD06335197
• PubChem SID: 164290517
• PubChem CID: 3733165

理论计算性质

• Acid pKa: 10.641481
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.238621
• LogD (pH = 7.4): 2.238403
• Log P: 2.2386239
• 摩尔折射率: 73.054 cm^3
• 极化性: 27.323637 Å^3
• 极化表面积: 58.2 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): 1.05

产品相关信息

• 纯度: 95%