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

• ChemBase ID: 853464
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H19N3O3/c1-24-15-7-5-6-12(19(15)25-2)13-10-17(23)20-11-14-18(13)22-9-4-3-8-16(22)21-14/h3-9,13H,10-11H2,1-2H3,(H,20,23)
• InChIKey: QGMZVEROWHJHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.801415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68325603
• LogD (pH = 7.4): 1.031686
• Log P: 1.038827
• Molar Refractivity: 94.1208 cm^3
• Polarizability: 35.759987 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.25
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3