5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 712356
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/c1occc1)/C)C[C@H]1OCCC1
• Canonical SMILES: C/C(=C\c1ccco1)/c1n(cnc1c1ccccc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C21H22N2O2/c1-16(13-18-9-5-11-24-18)21-20(17-7-3-2-4-8-17)22-15-23(21)14-19-10-6-12-25-19/h2-5,7-9,11,13,15,19H,6,10,12,14H2,1H3/b16-13+/t19-/m0/s1
• InChIKey: WTGJRSDEUQDHKN-XAVZPLJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1-[(2S)-oxolan-2-ylmethyl]-4-phenylimidazole
• Synonyms: 5-[(E)-2-(2-furyl)-1-methylvinyl]-4-phenyl-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8873274
• LogD (pH = 7.4): 4.1447053
• Log P: 4.1496
• Molar Refractivity: 98.9336 cm^3
• Polarizability: 39.10551 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.2
• LOG S: -5.22
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 5