13-(1-benzofuran-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 699492
• Molecular Formular: C17H13N3O2S
• Molecular Mass: 323.36902
• Monoisotopic Mass: 323.07284767
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1oc2c(c1)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3c(o1)cccc3)n1c(n2)scc1
• InChI: InChI=1S/C17H13N3O2S/c21-15-8-11(14-7-10-3-1-2-4-13(10)22-14)16-12(9-18-15)19-17-20(16)5-6-23-17/h1-7,11H,8-9H2,(H,18,21)
• InChIKey: QDZXRHOAQLDITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(1-benzofuran-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-(1-benzofuran-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(1-benzofuran-2-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3476282
• LogD (pH = 7.4): 1.3525808
• Log P: 1.3526446
• Molar Refractivity: 97.5442 cm^3
• Polarizability: 33.781174 Å^3
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -4.16
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 1