11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 727734
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1oc(cc1)C1OCCCC1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H16N4O3/c22-17-20-11-7-9-10(8-12(11)21-17)19-16(18-9)15-5-4-14(24-15)13-3-1-2-6-23-13/h4-5,7-8,13H,1-3,6H2,(H,18,19)(H2,20,21,22)
• InChIKey: UEVWNCFKMWVPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90468
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.222435
• LogD (pH = 7.4): 2.2214034
• Log P: 2.2225955
• Molar Refractivity: 99.6546 cm^3
• Polarizability: 34.388977 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.86
• LOG S: -5.13
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 2