4-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 839276
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H20N4O3/c24-17(12-23-18(25)13-26-16-7-4-8-21-19(16)23)22-10-9-20-15(11-22)14-5-2-1-3-6-14/h1-8,15,20H,9-13H2
• InChIKey: OTPOJZLSTSMZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.192802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3452461
• LogD (pH = 7.4): 0.14543562
• Log P: 0.36216977
• Molar Refractivity: 94.836 cm^3
• Polarizability: 36.922703 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.2
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3