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

• ChemBase ID: 845319
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H23N5O3/c25-17(13-24-18(26)14-27-16-3-1-7-20-19(16)24)22-10-4-15(5-11-22)6-12-23-9-2-8-21-23/h1-3,7-9,15H,4-6,10-14H2
• InChIKey: NZDMEYYETRGTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.224077
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17841887
• LogD (pH = 7.4): 0.17881115
• Log P: 0.17881615
• Molar Refractivity: 109.7182 cm^3
• Polarizability: 37.68749 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5