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

• ChemBase ID: 570235
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(nc3n1CCCC3)C(c1cc(c(cc1)OC)OC)CC(=O)N2
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C18H21N3O3/c1-23-13-7-6-11(9-14(13)24-2)12-10-16(22)20-18-17(12)19-15-5-3-4-8-21(15)18/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22)
• InChIKey: KECAZYDGNUSNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(3,4-dimethoxyphenyl)-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: 13.5157995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3048409
• LogD (pH = 7.4): 1.7312597
• Log P: 1.7411159
• Molar Refractivity: 90.3998 cm^3
• Polarizability: 34.261105 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.0
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3