5-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 774568
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(NC(=O)CO3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H16N4O5/c22-15-9-26-14-6-10(2-3-12(14)18-15)16(23)20-4-1-5-21-11(8-20)7-13(19-21)17(24)25/h2-3,6-7H,1,4-5,8-9H2,(H,18,22)(H,24,25)
• InChIKey: GCRPZEMPXKJJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1646287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.253833
• LogD (pH = 7.4): -3.3947296
• Log P: 0.056808695
• Molar Refractivity: 102.871 cm^3
• Polarizability: 33.52749 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.17
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 2