4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole

• ChemBase ID: 516752
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(F)ccc2)C(c2n(ccc2)CC1)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCn2c(C1(C)C)ccc2
• InChI: InChI=1S/C20H20FN3O3/c1-20(2)17-7-4-8-23(17)9-10-24(20)19(25)16-12-27-18(22-16)13-26-15-6-3-5-14(21)11-15/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: WTMWTLZJACQMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole
• IUPAC Traditional name: 4-{1,1-dimethyl-3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole
• Synonyms: 2-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,1-dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8553114
• LogD (pH = 7.4): 2.8553114
• Log P: 2.8553114
• Molar Refractivity: 97.12 cm^3
• Polarizability: 36.75363 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.89
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4