6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 769273
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(nc3n1CCCC3)C(c1cc(O)ccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cccc(c2)O)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C16H17N3O2/c20-11-5-3-4-10(8-11)12-9-14(21)18-16-15(12)17-13-6-1-2-7-19(13)16/h3-5,8,12,20H,1-2,6-7,9H2,(H,18,21)
• InChIKey: LURRXFMGNRUCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(3-hydroxyphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3165666
• LogD (pH = 7.4): 1.739058
• Log P: 1.7528932
• Molar Refractivity: 79.4543 cm^3
• Polarizability: 29.819456 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.18
• LOG S: -1.69
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1