4-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 638890
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(Cc1cc(=O)n2c3c1cccc3CCC2)CC
• InChI: InChI=1S/C24H28N2O2/c1-3-25(16-19-9-5-6-13-22(19)28-4-2)17-20-15-23(27)26-14-8-11-18-10-7-12-21(20)24(18)26/h5-7,9-10,12-13,15H,3-4,8,11,14,16-17H2,1-2H3
• InChIKey: ORIMHLVDMMQNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-{[(2-ethoxybenzyl)(ethyl)amino]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5016693
• LogD (pH = 7.4): 3.2639804
• Log P: 3.9534533
• Molar Refractivity: 114.6622 cm^3
• Polarizability: 43.80896 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.39
• LOG S: -5.7
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 7