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

• ChemBase ID: 600934
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)C(=O)N)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-16(11-22-8-6-13(7-9-22)18(20)23)21-19(26-12)15-10-14(24-2)4-5-17(15)25-3/h4-5,10,13H,6-9,11H2,1-3H3,(H2,20,23)
• InChIKey: DIPAXOKPDUSCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.02047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1073325
• LogD (pH = 7.4): 0.6091288
• Log P: 1.1131629
• Molar Refractivity: 108.1697 cm^3
• Polarizability: 38.29349 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: 1.34
• LOG S: -2.96
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6