N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 476691
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCCc3nc[nH]c3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H18N4O3/c1-12-16(7-9-25-12)18(24)22-14-4-2-13(3-5-14)17(23)20-8-6-15-10-19-11-21-15/h2-5,7,9-11H,6,8H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: HTXNLACFKRGLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• Synonyms: N-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.166717
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6146428
• LogD (pH = 7.4): 1.3517089
• Log P: 1.4037416
• Molar Refractivity: 94.9743 cm^3
• Polarizability: 34.527416 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.26
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6