5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 464940
• Molecular Formular: C22H29F2N3O3
• Molecular Mass: 421.4807664
• Monoisotopic Mass: 421.21769824
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C)C
• InChI: InChI=1S/C22H29F2N3O3/c1-15(2)12-27-9-7-16(8-10-27)13-26(3)22(28)20-11-17(30-25-20)14-29-21-18(23)5-4-6-19(21)24/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: ZBAORXPJEMPWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.085452996
• LogD (pH = 7.4): 1.1379589
• Log P: 3.5255508
• Molar Refractivity: 111.3992 cm^3
• Polarizability: 41.732487 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.23
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7