N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 604877
• Molecular Formular: C19H20F2N2O3
• Molecular Mass: 362.3705064
• Monoisotopic Mass: 362.14419895
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C19H20F2N2O3/c20-16-7-6-14(10-17(16)21)25-12-15-11-18(23-26-15)19(24)22-9-8-13-4-2-1-3-5-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,22,24)
• InChIKey: MFPZSFMFLGMGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(3,4-difluorophenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6454835
• LogD (pH = 7.4): 3.645477
• Log P: 3.6454835
• Molar Refractivity: 93.7622 cm^3
• Polarizability: 34.473732 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -6.11
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7