2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole

• ChemBase ID: 479022
• Molecular Formular: C18H19FN2O3
• Molecular Mass: 330.3534632
• Monoisotopic Mass: 330.1379707
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3/c1-2-5-14-7-4-9-21(14)18(22)16-11-24-17(20-16)12-23-15-8-3-6-13(19)10-15/h3-4,6-8,10-11,14H,2,5,9,12H2,1H3
• InChIKey: ZTUWUJFMNJUDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazole
• Synonyms: 2-[(3-fluorophenoxy)methyl]-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.121007
• LogD (pH = 7.4): 3.121007
• Log P: 3.121007
• Molar Refractivity: 87.7798 cm^3
• Polarizability: 32.893436 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -2.93
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6