4-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 556958
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C15H19N3O4/c1-21-9-11-4-3-7-17(11)13(19)8-18-14(20)10-22-12-5-2-6-16-15(12)18/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m0/s1
• InChIKey: VWFDLUXWWLYTJF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.167843
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46781412
• LogD (pH = 7.4): -0.46755633
• Log P: -0.46755302
• Molar Refractivity: 78.0525 cm^3
• Polarizability: 30.246258 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.58
• LOG S: -2.24
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4