N-(4-{4-oxo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-6-yl}phenyl)acetamide

• ChemBase ID: 865761
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C18H20N4O2/c1-11(23)19-13-7-5-12(6-8-13)14-10-16(24)21-18-17(14)20-15-4-2-3-9-22(15)18/h5-8,14H,2-4,9-10H2,1H3,(H,19,23)(H,21,24)
• InChIKey: KQXMVHXWIOQNAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-oxo-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-6-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{4-oxo-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-6-yl}phenyl)acetamide
• Synonyms: N-[4-(2-oxo-1,2,3,4,6,7,8,9-octahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-4-yl)phenyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85787606
• LogD (pH = 7.4): 1.2843119
• Log P: 1.2941688
• Molar Refractivity: 92.3364 cm^3
• Polarizability: 34.09821 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -2.23
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2