6-[(1E)-1-phenylprop-1-en-2-yl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 756871
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c(nc3n1CCCC3)C(/C(=C/c1ccccc1)/C)CC(=O)N2
• Canonical SMILES: O=C1CC(/C(=C/c2ccccc2)/C)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C19H21N3O/c1-13(11-14-7-3-2-4-8-14)15-12-17(23)21-19-18(15)20-16-9-5-6-10-22(16)19/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,21,23)/b13-11+
• InChIKey: HADCTWHQPJNKPF-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-1-phenylprop-1-en-2-yl]-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-[(1E)-1-phenylprop-1-en-2-yl]-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-[(E)-1-methyl-2-phenylvinyl]-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: 13.518978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4695275
• LogD (pH = 7.4): 2.8997316
• Log P: 2.9097354
• Molar Refractivity: 92.074 cm^3
• Polarizability: 34.56651 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.19
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2