N'-(2-fluoro-5-methylphenyl)-N-[2-(1H-imidazol-1-yl)propyl]butanediamide

• ChemBase ID: 403172
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: n1(cncc1)C(CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCC(n1cncc1)C
• InChI: InChI=1S/C17H21FN4O2/c1-12-3-4-14(18)15(9-12)21-17(24)6-5-16(23)20-10-13(2)22-8-7-19-11-22/h3-4,7-9,11,13H,5-6,10H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ZWKMBLIUMJJFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-[2-(1H-imidazol-1-yl)propyl]butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-[2-(imidazol-1-yl)propyl]succinamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-N'-[2-(1H-imidazol-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9036691
• LogD (pH = 7.4): 1.3682482
• Log P: 1.4321777
• Molar Refractivity: 90.1501 cm^3
• Polarizability: 33.504246 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: 1.26
• LOG S: -2.7
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7