2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase ID: 664654
• Molecular Formular: C17H18F2N2O4
• Molecular Mass: 352.3326264
• Monoisotopic Mass: 352.12346351
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)F)F
• InChI: InChI=1S/C17H18F2N2O4/c1-9-5-11(25-21-9)6-10-7-24-8-13(10)20-17(22)15-14(23-2)4-3-12(18)16(15)19/h3-5,10,13H,6-8H2,1-2H3,(H,20,22)/t10-,13+/m1/s1
• InChIKey: ZVGVIQGJEBZAIO-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC Traditional name: 2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: 2,3-difluoro-6-methoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.048828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3942212
• LogD (pH = 7.4): 1.3942178
• Log P: 1.3942266
• Molar Refractivity: 85.7166 cm^3
• Polarizability: 31.765009 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.5
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5