N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 712369
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1ccccc1F)N1CCCC1)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)11-15-12-19(26-23-15)20(25)22-13-18(24-9-5-6-10-24)16-7-3-4-8-17(16)21/h3-4,7-8,12,14,18H,5-6,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: WUHAOJIXGAOTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.442375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6261896
• LogD (pH = 7.4): 3.0651708
• Log P: 3.2469866
• Molar Refractivity: 99.7799 cm^3
• Polarizability: 37.553802 Å^3
• Polar Surface Area: 58.37 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: 2.09
• LOG S: -3.61
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7