2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase ID: 794119
• Molecular Formular: C17H17Cl2NO4
• Molecular Mass: 370.22718
• Monoisotopic Mass: 369.05346339
• SMILES: c1c(=O)c(coc1CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2NO4/c1-22-17-10-24-12(7-15(17)21)8-20-4-5-23-16(9-20)11-2-3-13(18)14(19)6-11/h2-3,6-7,10,16H,4-5,8-9H2,1H3
• InChIKey: BJUKAGXBBUKACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyran-4-one
• Synonyms: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0517337
• LogD (pH = 7.4): 3.0943496
• Log P: 3.0949209
• Molar Refractivity: 94.7106 cm^3
• Polarizability: 36.153435 Å^3
• Polar Surface Area: 48.0 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: 2.83
• LOG S: -3.31
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4