3-methoxy-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase ID: 351674
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H21N5O4/c1-26-16-3-2-8-23(10-16)19(25)18-9-17(28-22-18)11-27-15-6-4-14(5-7-15)24-13-20-12-21-24/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3
• InChIKey: UBQUMZOZUFNNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC Traditional name: 3-methoxy-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• Synonyms: 3-methoxy-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.326227
• LogD (pH = 7.4): 1.3263236
• Log P: 1.3263248
• Molar Refractivity: 102.7436 cm^3
• Polarizability: 38.527267 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.24
• LOG S: -3.19
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5