4-[(1-ethylpyrrolidin-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 750001
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(c2c(OCC1=O)cccn2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C14H19N3O2/c1-2-16-8-4-5-11(16)9-17-13(18)10-19-12-6-3-7-15-14(12)17/h3,6-7,11H,2,4-5,8-10H2,1H3
• InChIKey: ZIFSGHLZBQUCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6282829
• LogD (pH = 7.4): 0.13560969
• Log P: 0.8364821
• Molar Refractivity: 72.0765 cm^3
• Polarizability: 27.956713 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.6
• LOG S: -1.62
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3