14-[3-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 548932
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(OCc2ncccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)OCc1ccccn1)n1c(n2)cccc1
• InChI: InChI=1S/C23H20N4O2/c28-22-13-19(23-20(14-25-22)26-21-9-2-4-11-27(21)23)16-6-5-8-18(12-16)29-15-17-7-1-3-10-24-17/h1-12,19H,13-15H2,(H,25,28)
• InChIKey: RIDCOMYZXULJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[3-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-[3-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-[3-(pyridin-2-ylmethoxy)phenyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4208281
• LogD (pH = 7.4): 1.7775143
• Log P: 1.7847708
• Molar Refractivity: 109.5911 cm^3
• Polarizability: 41.925743 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.08
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4