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

• ChemBase ID: 780747
• Molecular Formular: C16H11F2N3O3S
• Molecular Mass: 363.3386464
• Monoisotopic Mass: 363.04891867
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OC(O3)(F)F)n1c(n2)scc1
• InChI: InChI=1S/C16H11F2N3O3S/c17-16(18)23-11-2-1-8(5-12(11)24-16)9-6-13(22)19-7-10-14(9)21-3-4-25-15(21)20-10/h1-5,9H,6-7H2,(H,19,22)
• InChIKey: CAYPFLIKYIGFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2,2-difluoro-2H-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(2,2-difluoro-1,3-benzodioxol-5-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: 12.361073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.398642
• LogD (pH = 7.4): 2.403778
• Log P: 2.4038486
• Molar Refractivity: 92.6072 cm^3
• Polarizability: 31.569813 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.19
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 1