2-chloro-N-{[(2,6-dichlorophenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase编号: 237576
• 分子式: C11H11Cl3N2O2
• 平均质量: 309.57624
• 单一同位素质量: 307.98861064
• SMILES: c1(NC(=O)CN(C(=O)CCl)C)c(Cl)cccc1Cl
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H11Cl3N2O2/c1-16(10(18)5-12)6-9(17)15-11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3,(H,15,17)
• InChIKey: GLJPMEAEOXKWGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655087
• PubChem SID: 164293486
• PubChem CID: 3415763

理论计算性质

• Acid pKa: 11.354298
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0747817
• LogD (pH = 7.4): 2.0747364
• Log P: 2.0747821
• 摩尔折射率: 72.984 cm^3
• 极化性: 27.715551 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

• 熔点: 188 - 190°C
• 疏水性(logP): 1.327

产品相关信息

• 纯度: 95%