N-(4-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase ID: 506966
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c([nH]cc1)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-2-3-15(21)20-13-6-4-12(5-7-13)10-16(22)19-11-14-17-8-9-18-14/h4-9H,2-3,10-11H2,1H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: PQZKTTYYKKOSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC Traditional name: N-(4-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• Synonyms: N-(4-{2-[(1H-imidazol-2-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.501073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45628074
• LogD (pH = 7.4): 1.0646733
• Log P: 1.089712
• Molar Refractivity: 85.0698 cm^3
• Polarizability: 32.034367 Å^3
• Polar Surface Area: 86.88 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: 0.62
• LOG S: -1.92
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7