1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(propan-2-yl)piperazine

• ChemBase ID: 464837
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H22FN3O3/c1-13(2)21-6-8-22(9-7-21)18(23)16-11-25-17(20-16)12-24-15-5-3-4-14(19)10-15/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: MMKZCGWTGNKPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-isopropylpiperazine
• Synonyms: 1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46934038
• LogD (pH = 7.4): 1.8495275
• Log P: 2.0021527
• Molar Refractivity: 91.1039 cm^3
• Polarizability: 34.67104 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -1.99
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4