5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 750673
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3oc(cc3)CO)ncc1)c2)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N4O3/c1-20-14-5-3-12(9-15(14)21(2)18(20)24)10-22-8-7-19-17(22)16-6-4-13(11-23)25-16/h3-9,23H,10-11H2,1-2H3
• InChIKey: FWZNXVNCIFQCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2210312
• LogD (pH = 7.4): 1.3016031
• Log P: 1.3027556
• Molar Refractivity: 102.8766 cm^3
• Polarizability: 35.22454 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.09
• Polar Surface Area: 78.12 Å^2
• Rotatable Bonds: 4