N-methyl-2-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}acetamide

• ChemBase ID: 851129
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C15H15N3O3/c1-16-14(19)7-13-17-11-8-21-12-5-3-2-4-9(12)6-10(11)15(20)18-13/h2-5H,6-8H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: AUKZHDDHXOERKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}acetamide
• Synonyms: N-methyl-2-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 77.0305 cm^3
• Polarizability: 29.051552 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.089698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28976962
• LogD (pH = 7.4): 0.28209642
• Log P: 0.2898696

供应商提供(Chembridge)

• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.78