N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 488327
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: n1c(oc(c1CNC(=O)C1CN(c2ncccc2)CCC1)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cocc1
• InChI: InChI=1S/C27H27N5O4/c1-18-23(15-29-25(33)20-5-4-13-32(16-20)24-6-2-3-12-28-24)31-27(36-18)19-7-9-22(10-8-19)30-26(34)21-11-14-35-17-21/h2-3,6-12,14,17,20H,4-5,13,15-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: JIXNWMCVNMXURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-({2-[4-(3-furoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(2-pyridinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.428398
• LogD (pH = 7.4): 3.264425
• Log P: 3.3081245
• Molar Refractivity: 146.688 cm^3
• Polarizability: 51.043697 Å^3
• Polar Surface Area: 113.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.8
• LOG S: -6.76
• Polar Surface Area: 113.5 Å^2
• Rotatable Bonds: 7