N-[2-(1H-imidazol-1-yl)-1-phenylethyl]oxolane-2-carboxamide

• ChemBase ID: 360237
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(NC(Cn1cncc1)c1ccccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H19N3O2/c20-16(15-7-4-10-21-15)18-14(11-19-9-8-17-12-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14-15H,4,7,10-11H2,(H,18,20)
• InChIKey: QHNSIYADVJUCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]oxolane-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9135685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7970353
• LogD (pH = 7.4): 1.261439
• Log P: 1.3281871
• Molar Refractivity: 79.3256 cm^3
• Polarizability: 30.797169 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.47
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5