N-[4-(furan-2-yl)phenyl]-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 372411
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)c(onc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnoc1C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c1-14-18(12-22-28-14)21(26)24-10-2-4-16(13-24)20(25)23-17-8-6-15(7-9-17)19-5-3-11-27-19/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,23,25)
• InChIKey: AFHQWEBQAMJNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[(5-methylisoxazol-4-yl)carbonyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2061365
• LogD (pH = 7.4): 2.2061367
• Log P: 2.206137
• Molar Refractivity: 105.5538 cm^3
• Polarizability: 39.850277 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.27
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4