N-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-methylphenyl}furan-2-carboxamide

• ChemBase ID: 737691
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1ccco1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-13-17(6-7-18(15)24-21(26)19-5-4-11-27-19)25-10-9-23-20(25)16-8-12-28-22(2,3)14-16/h4-7,9-11,13,16H,8,12,14H2,1-3H3,(H,24,26)
• InChIKey: SNJWDGDJKLQRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-methylphenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-2-methylphenyl}furan-2-carboxamide
• Synonyms: N-{4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-2-methylphenyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.05749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7969966
• LogD (pH = 7.4): 3.5760157
• Log P: 3.6431854
• Molar Refractivity: 119.2204 cm^3
• Polarizability: 41.43154 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -5.42
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4