N-(3-chloro-4-propanamidophenyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 793707
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1(c(ncc1)CC)CCC(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CCn1ccnc1CC
• InChI: InChI=1S/C17H21ClN4O2/c1-3-15-19-8-10-22(15)9-7-17(24)20-12-5-6-14(13(18)11-12)21-16(23)4-2/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: OLGGMQPTECOXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5996864
• LogD (pH = 7.4): 2.3966997
• Log P: 2.5936413
• Molar Refractivity: 96.3331 cm^3
• Polarizability: 35.69647 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.11
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7