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

• ChemBase ID: 656639
• Molecular Formular: C19H23F2N3O3
• Molecular Mass: 379.4010264
• Monoisotopic Mass: 379.17074805
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C19H23F2N3O3/c1-23-9-4-3-6-13(23)11-24(2)19(25)17-10-14(27-22-17)12-26-18-15(20)7-5-8-16(18)21/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3
• InChIKey: GKSUJHCFSMMKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19608179
• LogD (pH = 7.4): 1.9659142
• Log P: 2.7226186
• Molar Refractivity: 97.2172 cm^3
• Polarizability: 36.255554 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -2.74
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6