2-(carbamoylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase ID: 486855
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1(cncc1)CC(NC(=O)CNC(=O)N)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CNC(=O)N
• InChI: InChI=1S/C14H17N5O2/c15-14(21)17-8-13(20)18-12(9-19-7-6-16-10-19)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2,(H,18,20)(H3,15,17,21)
• InChIKey: FBZXWHWEDRKRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-[2-(1H-imidazol-1-yl)-1-phenylethyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174796
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0854257
• LogD (pH = 7.4): -0.6210213
• Log P: -0.5542739
• Molar Refractivity: 77.0661 cm^3
• Polarizability: 29.5215 Å^3
• Polar Surface Area: 102.04 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: -0.78
• LOG S: -1.94
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 6