14-(3,4-dimethylphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 333186
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)C)n1c(n2)cccc1
• InChI: InChI=1S/C19H19N3O/c1-12-6-7-14(9-13(12)2)15-10-18(23)20-11-16-19(15)22-8-4-3-5-17(22)21-16/h3-9,15H,10-11H2,1-2H3,(H,20,23)
• InChIKey: GSJCXQOVSGKYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0249376
• LogD (pH = 7.4): 2.373857
• Log P: 2.3810122
• Molar Refractivity: 91.2768 cm^3
• Polarizability: 34.249214 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.46
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1