4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 365126
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: N1(c2cc(C(=O)NCc3c4n(nc3)cccc4)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H16N4O3/c1-21-15-8-12(5-6-16(15)25-11-17(21)23)18(24)19-9-13-10-20-22-7-3-2-4-14(13)22/h2-8,10H,9,11H2,1H3,(H,19,24)
• InChIKey: ONANAIGUPLJRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2H-1,4-benzoxazine-6-carboxamide
• Synonyms: 4-methyl-3-oxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9473494
• LogD (pH = 7.4): 0.94740593
• Log P: 0.94740665
• Molar Refractivity: 102.4486 cm^3
• Polarizability: 34.893345 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.19
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3