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

• ChemBase ID: 570148
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H19N3O2S/c1-2-8-23-15-6-4-3-5-12(15)13-10-16(22)19-11-14-17(13)21-7-9-24-18(21)20-14/h3-7,9,13H,2,8,10-11H2,1H3,(H,19,22)
• InChIKey: GZZAJKSJMJWOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2-propoxyphenyl)-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-propoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(2-propoxyphenyl)-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: 13.798584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1042888
• LogD (pH = 7.4): 2.1094635
• Log P: 2.10953
• Molar Refractivity: 104.5062 cm^3
• Polarizability: 35.61744 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.2
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4