1-{5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]furan-2-yl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 425544
• Molecular Formular: C16H11N3O6
• Molecular Mass: 341.27504
• Monoisotopic Mass: 341.06478509
• SMILES: n1(c2oc(C(=O)Nc3cc4c(OCO4)cc3)cc2)cc(nc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(o1)n1cnc(c1)C(=O)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11N3O6/c20-15(18-9-1-2-11-13(5-9)24-8-23-11)12-3-4-14(25-12)19-6-10(16(21)22)17-7-19/h1-7H,8H2,(H,18,20)(H,21,22)
• InChIKey: JUGNKRMRFWHZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]furan-2-yl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-{5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]furan-2-yl}imidazole-4-carboxylic acid
• Synonyms: 1-{5-[(1,3-benzodioxol-5-ylamino)carbonyl]-2-furyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.209518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.060225353
• LogD (pH = 7.4): -1.4109558
• Log P: 0.40508264
• Molar Refractivity: 93.8352 cm^3
• Polarizability: 31.223713 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.02
• LOG S: -3.41
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 4