3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 329578
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(c2oc(cc2)C)n(ccn1)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C14H14N4O2S/c1-10-2-3-11(20-10)13-15-5-8-18(13)7-4-12(19)17-14-16-6-9-21-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,16,17,19)
• InChIKey: WDDVFCDDYDGDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(5-methylfuran-2-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7655945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7574672
• LogD (pH = 7.4): 1.8537803
• Log P: 1.8553708
• Molar Refractivity: 90.2947 cm^3
• Polarizability: 30.195406 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: 1.6
• LOG S: -2.77
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5