2-(furan-2-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepane

• ChemBase ID: 594036
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(n(ccn1)C)CN1C(c2occc2)CCCCC1
• Canonical SMILES: Cn1ccnc1CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C15H21N3O/c1-17-10-8-16-15(17)12-18-9-4-2-3-6-13(18)14-7-5-11-19-14/h5,7-8,10-11,13H,2-4,6,9,12H2,1H3
• InChIKey: FQWYYRSRPFLBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[(1-methylimidazol-2-yl)methyl]azepane
• Synonyms: 2-(2-furyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29018626
• LogD (pH = 7.4): 1.9117534
• Log P: 2.2324367
• Molar Refractivity: 75.1959 cm^3
• Polarizability: 29.043293 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.12
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3