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

• ChemBase ID: 630393
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H19N3O2/c1-2-24-14-7-5-6-13(10-14)15-11-18(23)20-12-16-19(15)22-9-4-3-8-17(22)21-16/h3-10,15H,2,11-12H2,1H3,(H,20,23)
• InChIKey: KILCCCGRGCVMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1972383
• LogD (pH = 7.4): 1.5461507
• Log P: 1.5533062
• Molar Refractivity: 92.4062 cm^3
• Polarizability: 35.075054 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.15
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3