5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 501200
• Molecular Formular: C18H16F2N4O3
• Molecular Mass: 374.3414464
• Monoisotopic Mass: 374.11904683
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C(c1ccncn1)C
• InChI: InChI=1S/C18H16F2N4O3/c1-11(15-6-7-21-10-22-15)24(2)18(25)16-8-12(27-23-16)9-26-17-13(19)4-3-5-14(17)20/h3-8,10-11H,9H2,1-2H3
• InChIKey: ZKAALUFNUALOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2450175
• LogD (pH = 7.4): 2.2450395
• Log P: 2.2450397
• Molar Refractivity: 92.6345 cm^3
• Polarizability: 34.1255 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -3.53
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6