4-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 476664
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(c2c(OCC1=O)cccn2)CC1CN(CC1)C(C)C
• Canonical SMILES: O=C1COc2c(N1CC1CCN(C1)C(C)C)nccc2
• InChI: InChI=1S/C15H21N3O2/c1-11(2)17-7-5-12(8-17)9-18-14(19)10-20-13-4-3-6-16-15(13)18/h3-4,6,11-12H,5,7-10H2,1-2H3
• InChIKey: CBYBBJVSHWDHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[(1-isopropylpyrrolidin-3-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[(1-isopropylpyrrolidin-3-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): -2.380017
• LogD (pH = 7.4): -0.81886005
• Log P: 0.85324305
• Molar Refractivity: 76.8343 cm^3
• Polarizability: 29.79523 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: 0.94
• LOG S: -2.01
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3