N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 447704
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: s1c(C(=O)NCc2n(cnc2)CC(C)C)ccc1C1OCCC1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C17H23N3O2S/c1-12(2)10-20-11-18-8-13(20)9-19-17(21)16-6-5-15(23-16)14-4-3-7-22-14/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,19,21)
• InChIKey: YWOPWTJELXOYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9529446
• LogD (pH = 7.4): 2.395684
• Log P: 2.4282076
• Molar Refractivity: 91.5712 cm^3
• Polarizability: 34.716835 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6