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

• ChemBase ID: 592386
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H19N3O2S/c1-10-7-15(23-3)11(2)6-12(10)13-8-16(22)19-9-14-17(13)21-4-5-24-18(21)20-14/h4-7,13H,8-9H2,1-3H3,(H,19,22)
• InChIKey: HUNADYRMBBCELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-methoxy-2,5-dimethylphenyl)-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-methoxy-2,5-dimethylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(4-methoxy-2,5-dimethylphenyl)-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: 13.845511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.25179
• LogD (pH = 7.4): 2.2569757
• Log P: 2.2570424
• Molar Refractivity: 105.316 cm^3
• Polarizability: 35.46721 Å^3
• Polar Surface Area: 55.63 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: 2.06
• LOG S: -3.44
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2