N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 759670
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc3c(NC(=O)CO3)cc1)CCC2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4O3/c21-15-8-23-14-6-9(4-5-12(14)18-15)16(22)17-7-13-10-2-1-3-11(10)19-20-13/h4-6H,1-3,7-8H2,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: JOPCKSFXVGBOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: 3-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7107253
• LogD (pH = 7.4): 0.7107924
• Log P: 0.7108385
• Molar Refractivity: 85.4907 cm^3
• Polarizability: 30.931862 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.59
• LOG S: -1.98
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 3