N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase ID: 449645
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)Cc2cc3NC(=O)COc3cc2)cccn1
• Canonical SMILES: O=C(Cc1ccc2c(c1)NC(=O)CO2)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C23H28N4O3/c28-21(14-17-8-9-20-19(13-17)26-22(29)16-30-20)25-15-18-7-6-10-24-23(18)27-11-4-2-1-3-5-12-27/h6-10,13H,1-5,11-12,14-16H2,(H,25,28)(H,26,29)
• InChIKey: QZAPTYWANZQCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• Synonyms: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.59388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0599167
• LogD (pH = 7.4): 2.7334626
• Log P: 2.7579012
• Molar Refractivity: 117.3934 cm^3
• Polarizability: 43.885868 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.54
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5