14-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 785526
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cc(C)cc(c3[nH]c1=O)C)n1c(n2)cccc1
• InChI: InChI=1S/C22H20N4O2/c1-12-7-13(2)20-14(8-12)9-16(22(28)25-20)15-10-19(27)23-11-17-21(15)26-6-4-3-5-18(26)24-17/h3-9,15H,10-11H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: QVDVDTKHCUOBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5318961
• LogD (pH = 7.4): 1.8799106
• Log P: 1.8870379
• Molar Refractivity: 109.8139 cm^3
• Polarizability: 40.071804 Å^3
• Polar Surface Area: 75.5 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: 1.09
• LOG S: -2.85
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 1