2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 502566
• Molecular Formular: C18H21FN2O3
• Molecular Mass: 332.3693432
• Monoisotopic Mass: 332.15362076
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2c(cc(cc2)F)C)COC1
• Canonical SMILES: O=C(Cc1ccc(cc1C)F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H21FN2O3/c1-11-5-15(19)4-3-13(11)8-18(22)20-17-10-23-9-14(17)7-16-6-12(2)21-24-16/h3-6,14,17H,7-10H2,1-2H3,(H,20,22)/t14-,17+/m1/s1
• InChIKey: QRCOWMFNCZTQGP-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9027773
• LogD (pH = 7.4): 1.9027826
• Log P: 1.9027827
• Molar Refractivity: 88.1296 cm^3
• Polarizability: 33.209927 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.7
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5