N-ethyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 637875
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)COc2c1nccc2)CCn1cccn1
• InChI: InChI=1S/C16H19N5O3/c1-2-19(9-10-20-8-4-7-18-20)14(22)11-21-15(23)12-24-13-5-3-6-17-16(13)21/h3-8H,2,9-12H2,1H3
• InChIKey: HLYRUVMRENLACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-ethyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: N-ethyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -2.66
• Polar Surface Area: 80.56 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.21069
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30014685
• LogD (pH = 7.4): -0.29975814
• Log P: -0.2997532
• Molar Refractivity: 97.5388 cm^3
• Polarizability: 32.984447 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6