5-(2,6-difluorophenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 735434
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CC1CCCNC1
• InChI: InChI=1S/C18H21F2N3O3/c1-23(10-12-4-3-7-21-9-12)18(24)16-8-13(26-22-16)11-25-17-14(19)5-2-6-15(17)20/h2,5-6,8,12,21H,3-4,7,9-11H2,1H3
• InChIKey: KWBPZISKOUAYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-(piperidin-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2881352
• LogD (pH = 7.4): -0.7431999
• Log P: 1.9397565
• Molar Refractivity: 92.2615 cm^3
• Polarizability: 34.433475 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6