4-{[2-(1H-imidazol-2-yl)phenyl]formamido}-N-methylbutanamide

• ChemBase ID: 428360
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(c2c(C(=O)NCCCC(=O)NC)cccc2)ncc[nH]1
• Canonical SMILES: CNC(=O)CCCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-16-13(20)7-4-8-19-15(21)12-6-3-2-5-11(12)14-17-9-10-18-14/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,20)(H,17,18)(H,19,21)
• InChIKey: MOUSODKCIIAABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-imidazol-2-yl)phenyl]formamido}-N-methylbutanamide
• IUPAC Traditional name: 4-{[2-(1H-imidazol-2-yl)phenyl]formamido}-N-methylbutanamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[4-(methylamino)-4-oxobutyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355475
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.19198617
• LogD (pH = 7.4): 0.35526556
• Log P: 0.3742531
• Molar Refractivity: 90.3474 cm^3
• Polarizability: 30.662537 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.77
• LOG S: -1.94
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6