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

• ChemBase ID: 764306
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cc3NC(=O)COc3cc1)CCC2)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H18N4O5/c23-16-10-27-15-3-2-11(6-13(15)19-16)7-17(24)21-4-1-5-22-12(9-21)8-14(20-22)18(25)26/h2-3,6,8H,1,4-5,7,9-10H2,(H,19,23)(H,25,26)
• InChIKey: YUJCDQVKHMYQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.2736664
• LogD (pH = 7.4): -3.4145455
• Log P: 0.036974076
• Molar Refractivity: 106.9224 cm^3
• Polarizability: 35.553825 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1646168
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.28
• LOG S: -2.99
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6