N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 479269
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1(c(cnc1)CNC(=O)C1OCCC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CCCO1)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)8-16-9-14-6-11(16)7-15-13(17)12-4-3-5-18-12/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,15,17)
• InChIKey: WJGSNARAODJGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15572105
• LogD (pH = 7.4): 0.59847295
• Log P: 0.6310034
• Molar Refractivity: 69.1881 cm^3
• Polarizability: 26.662958 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: 0.73
• LOG S: -2.14
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4