6-(4-hydroxy-3-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 695237
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12c(nc3n1CCCC3)C(c1cc(c(cc1)O)OC)CC(=O)N2
• Canonical SMILES: COc1cc(ccc1O)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C17H19N3O3/c1-23-13-8-10(5-6-12(13)21)11-9-15(22)19-17-16(11)18-14-4-2-3-7-20(14)17/h5-6,8,11,21H,2-4,7,9H2,1H3,(H,19,22)
• InChIKey: BDVUIYISQMEMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxy-3-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(4-hydroxy-3-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(4-hydroxy-3-methoxyphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.935456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1589309
• LogD (pH = 7.4): 1.58411
• Log P: 1.5952219
• Molar Refractivity: 85.9175 cm^3
• Polarizability: 32.355537 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.24
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2