N'-(3-chloro-4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-N-methylpropanediamide

• ChemBase编号: 831386
• 分子式: C16H16ClFN2O3
• 平均质量: 338.7612432
• 单一同位素质量: 338.08334828
• SMILES: C(=O)(N(C(c1occc1)C)C)CC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)N(C(c1ccco1)C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H16ClFN2O3/c1-10(14-4-3-7-23-14)20(2)16(22)9-15(21)19-11-5-6-13(18)12(17)8-11/h3-8,10H,9H2,1-2H3,(H,19,21)
• InChIKey: PWNMSHZCOUHHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-N-methylpropanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-N-methylpropanediamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-[1-(2-furyl)ethyl]-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.082698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6916356
• LogD (pH = 7.4): 2.6916347
• Log P: 2.6916356
• 摩尔折射率: 85.3242 cm^3
• 极化性: 31.92255 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.26
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5