2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 744590
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: c1(C(=O)N(C2CC(NC(C2)(C)C)(C)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H28FN3O3/c1-20(2)10-15(11-21(3,4)24-20)25(5)19(26)17-12-28-18(23-17)13-27-16-8-6-7-14(22)9-16/h6-9,12,15,24H,10-11,13H2,1-5H3
• InChIKey: KZVGRDCOUHOKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81258684
• LogD (pH = 7.4): -0.37568662
• Log P: 2.4197118
• Molar Refractivity: 104.1568 cm^3
• Polarizability: 40.16644 Å^3
• Polar Surface Area: 67.6 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: 2.34
• LOG S: -4.15
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5