N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 573850
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25FN2O4/c1-4-23(15-8-9-27-20(2,3)11-15)19(24)17-12-26-18(22-17)13-25-16-7-5-6-14(21)10-16/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3
• InChIKey: QRROZHSVPNHBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.396796
• LogD (pH = 7.4): 2.396796
• Log P: 2.396796
• Molar Refractivity: 98.1675 cm^3
• Polarizability: 37.53382 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.19
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6