N-methyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 582267
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: c1(nc(cs1)c1ccccc1)c1n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-20-18(24)16-8-7-14(25-16)11-23-10-9-21-17(23)19-22-15(12-26-19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,24)
• InChIKey: AGLQZRUKYOKZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9153352
• LogD (pH = 7.4): 2.951192
• Log P: 2.9516728
• Molar Refractivity: 119.8052 cm^3
• Polarizability: 38.381573 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.28
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5