N-(3-chloro-4-propanamidophenyl)-4-acetamidobutanamide

• ChemBase ID: 733533
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: N(c1c(cc(NC(=O)CCCNC(=O)C)cc1)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CCCNC(=O)C
• InChI: InChI=1S/C15H20ClN3O3/c1-3-14(21)19-13-7-6-11(9-12(13)16)18-15(22)5-4-8-17-10(2)20/h6-7,9H,3-5,8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)
• InChIKey: PSXGBHCIBBOAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-4-acetamidobutanamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-4-acetamidobutanamide
• Synonyms: 4-(acetylamino)-N-[3-chloro-4-(propionylamino)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.799927
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1736377
• LogD (pH = 7.4): 1.1736361
• Log P: 1.1736377
• Molar Refractivity: 87.4736 cm^3
• Polarizability: 32.449802 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.51
• LOG S: -2.01
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7