N'-(3-chloro-4-fluorophenyl)-N-[3-(propan-2-yloxy)propyl]propanediamide

• ChemBase ID: 443781
• Molecular Formular: C15H20ClFN2O3
• Molecular Mass: 330.7823032
• Monoisotopic Mass: 330.11464841
• SMILES: C(=O)(CC(=O)NCCCOC(C)C)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCCCOC(C)C
• InChI: InChI=1S/C15H20ClFN2O3/c1-10(2)22-7-3-6-18-14(20)9-15(21)19-11-4-5-13(17)12(16)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: OMPYNKDQOXJJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[3-(propan-2-yloxy)propyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-(3-isopropoxypropyl)propanediamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-(3-isopropoxypropyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.053032
• LogD (pH = 7.4): 2.053031
• Log P: 2.053032
• Molar Refractivity: 84.0815 cm^3
• Polarizability: 31.674871 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.01
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8