N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 752445
• Molecular Formular: C18H17F2N3O3
• Molecular Mass: 361.3426864
• Monoisotopic Mass: 361.12379786
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C18H17F2N3O3/c1-11-9-18(2,26-23-11)17(24)22-10-12-4-3-7-21-16(12)25-15-6-5-13(19)8-14(15)20/h3-8H,9-10H2,1-2H3,(H,22,24)
• InChIKey: KHRVOSUAZKRPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• Synonyms: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8570588
• LogD (pH = 7.4): 2.8584194
• Log P: 2.8584502
• Molar Refractivity: 89.344 cm^3
• Polarizability: 34.004898 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 5