3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole

• ChemBase ID: 858427
• Molecular Formular: C19H20F2N2O3
• Molecular Mass: 362.3705064
• Monoisotopic Mass: 362.14419895
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N2O3/c1-2-3-6-13-7-5-10-23(13)19(24)17-11-14(26-22-17)12-25-18-15(20)8-4-9-16(18)21/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3
• InChIKey: BCZAZDHWMNIDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• Synonyms: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-[(2,6-difluorophenoxy)methyl]isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9777663
• LogD (pH = 7.4): 3.9777663
• Log P: 3.9777663
• Molar Refractivity: 93.8803 cm^3
• Polarizability: 34.476547 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7