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

• ChemBase ID: 703346
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(nc3n1CCCC3)C(c1cc(OC)ccc1)CC(=O)N2
• Canonical SMILES: COc1cccc(c1)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C17H19N3O2/c1-22-12-6-4-5-11(9-12)13-10-15(21)19-17-16(13)18-14-7-2-3-8-20(14)17/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,19,21)
• InChIKey: IALSZJCLHGNGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(3-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(3-methoxyphenyl)-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: 13.5157995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4625119
• LogD (pH = 7.4): 1.8889309
• Log P: 1.8987873
• Molar Refractivity: 83.9366 cm^3
• Polarizability: 31.728184 Å^3
• Polar Surface Area: 56.15 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: 1.83
• LOG S: -2.93
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2