1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(furan-3-yl)-1H-imidazole

• ChemBase ID: 652890
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(c2cocc2)n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: c1occ(c1)c1nccn1CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H18N2O/c1-2-13-9-12(1)10-14(13)3-6-18-7-5-17-16(18)15-4-8-19-11-15/h1-2,4-5,7-8,11-14H,3,6,9-10H2/t12-,13+,14-/m1/s1
• InChIKey: CIGVXTCOTQYRBC-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(furan-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(furan-3-yl)imidazole
• Synonyms: 1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(3-furyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6045365
• LogD (pH = 7.4): 3.017684
• Log P: 3.0281878
• Molar Refractivity: 85.7581 cm^3
• Polarizability: 29.079891 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -3.78
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 4