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

• ChemBase ID: 778596
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C15H15N3O2S/c1-2-9-3-4-12(20-9)10-7-13(19)16-8-11-14(10)18-5-6-21-15(18)17-11/h3-6,10H,2,7-8H2,1H3,(H,16,19)
• InChIKey: CKXYTKMXMHTXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(5-ethylfuran-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-(5-ethylfuran-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(5-ethyl-2-furyl)-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: 13.408226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0508051
• LogD (pH = 7.4): 1.0557861
• Log P: 1.0558504
• Molar Refractivity: 90.8902 cm^3
• Polarizability: 29.92896 Å^3
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.59
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2