5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide

• ChemBase ID: 759607
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1c([nH]cc1C)C(NC(=O)c1oc(cc1)CO)CC
• Canonical SMILES: CCC(c1nc(c[nH]1)C)NC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C13H17N3O3/c1-3-10(12-14-6-8(2)15-12)16-13(18)11-5-4-9(7-17)19-11/h4-6,10,17H,3,7H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: UZECRCRNGNMKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• Synonyms: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326757
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.41793856
• LogD (pH = 7.4): 0.14589575
• Log P: 0.16228653
• Molar Refractivity: 69.6212 cm^3
• Polarizability: 26.247837 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.29
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 5