13-(4-hydroxy-3,5-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 567280
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C17H17N3O4S/c1-23-12-5-9(6-13(24-2)16(12)22)10-7-14(21)18-8-11-15(10)20-3-4-25-17(20)19-11/h3-6,10,22H,7-8H2,1-2H3,(H,18,21)
• InChIKey: QUXJCIABGYJOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-hydroxy-3,5-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-(4-hydroxy-3,5-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(4-hydroxy-3,5-dimethoxyphenyl)-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: 9.3294115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7636476
• LogD (pH = 7.4): 0.7638538
• Log P: 0.768963
• Molar Refractivity: 103.6777 cm^3
• Polarizability: 35.135193 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.26
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3