2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide

• ChemBase编号: 238284
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(N(CC(=O)Nc1ccc(cc1)C)C)C(Cl)C
• Canonical SMILES: O=C(CN(C(=O)C(Cl)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H17ClN2O2/c1-9-4-6-11(7-5-9)15-12(17)8-16(3)13(18)10(2)14/h4-7,10H,8H2,1-3H3,(H,15,17)
• InChIKey: GEUVGGDJTMBROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide
• IUPAC传统名: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide
• 别名: 2-chloro-N-methyl-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}propanamide

登记号

• MDL号: MFCD06655142
• PubChem SID: 164294194
• PubChem CID: 3861612

理论计算性质

• Acid pKa: 13.775445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9488784
• LogD (pH = 7.4): 1.9488783
• Log P: 1.9488784
• 摩尔折射率: 72.9095 cm^3
• 极化性: 27.396826 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): 2.281

产品相关信息

• 纯度: 95%