1-(furan-2-ylmethyl)-2-(pentan-2-yl)-1H-imidazole

• ChemBase ID: 481295
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: n1(c(ncc1)C(CCC)C)Cc1occc1
• Canonical SMILES: CCCC(c1nccn1Cc1ccco1)C
• InChI: InChI=1S/C13H18N2O/c1-3-5-11(2)13-14-7-8-15(13)10-12-6-4-9-16-12/h4,6-9,11H,3,5,10H2,1-2H3
• InChIKey: XZLHOJJIPAKYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-2-(pentan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-2-(pentan-2-yl)imidazole
• Synonyms: 1-(2-furylmethyl)-2-(1-methylbutyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1645749
• LogD (pH = 7.4): 2.9823365
• Log P: 3.1188958
• Molar Refractivity: 63.7571 cm^3
• Polarizability: 24.489285 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -3.14
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 5