2-[(3S)-3-ethylmorpholine-4-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 708063
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)(c1cc(=O)c(co1)OC)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C13H17NO5/c1-3-9-7-18-5-4-14(9)13(16)11-6-10(15)12(17-2)8-19-11/h6,8-9H,3-5,7H2,1-2H3/t9-/m0/s1
• InChIKey: UZEZOFHIJOLINY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-ethylmorpholine-4-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[(3S)-3-ethylmorpholine-4-carbonyl]-5-methoxypyran-4-one
• Synonyms: 2-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4458152
• LogD (pH = 7.4): 0.4458156
• Log P: 0.4458156
• Molar Refractivity: 69.5923 cm^3
• Polarizability: 26.180174 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.74
• LOG S: -0.52
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 3