2-chloro-N-{[(3,4-difluorophenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 251606
• 分子式: C10H9ClF2N2O2
• 平均质量: 262.6404664
• 单一同位素质量: 262.03206166
• SMILES: c1(cc(NC(=O)CNC(=O)CCl)ccc1F)F
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H9ClF2N2O2/c11-4-9(16)14-5-10(17)15-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2,(H,14,16)(H,15,17)
• InChIKey: IFHUSKKVKRQDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(3,4-difluorophenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[(3,4-difluorophenyl)carbamoyl]methyl}acetamide
• 别名: 2-chloro-N-{2-[(3,4-difluorophenyl)amino]-2-oxoethyl}acetamide

登记号

• MDL号: MFCD09040353
• PubChem SID: 164307516
• PubChem CID: 16226918

理论计算性质

• Acid pKa: 8.6687975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9281599
• LogD (pH = 7.4): 0.90829986
• Log P: 0.9284206
• 摩尔折射率: 58.9105 cm^3
• 极化性: 21.590038 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): 1.387

产品相关信息

• 纯度: 95%