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

• ChemBase ID: 649065
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(cc1)O)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)O)O)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C18H17N3O3/c1-10-2-5-16-20-13-8-19-17(24)7-12(18(13)21(16)9-10)11-3-4-14(22)15(23)6-11/h2-6,9,12,22-23H,7-8H2,1H3,(H,19,24)
• InChIKey: IMHHKUMSMWOISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7281105
• LogD (pH = 7.4): 1.240705
• Log P: 1.2604603
• Molar Refractivity: 90.1974 cm^3
• Polarizability: 33.703087 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.66
• LOG S: -1.54
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 1