1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 410701
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H27N3O4/c1-12-17(25-3)8-7-15(18(12)26-4)20-22-16(13(2)27-20)11-23-9-5-6-14(10-23)19(21)24/h7-8,14H,5-6,9-11H2,1-4H3,(H2,21,24)
• InChIKey: NFDVUYRDSSVPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.789312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6683614
• LogD (pH = 7.4): 1.0938331
• Log P: 1.7824918
• Molar Refractivity: 113.0569 cm^3
• Polarizability: 40.054874 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6