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

• ChemBase ID: 830099
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: c1(C(=O)N2C(COC)CCCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H23N5O4/c1-27-11-16-4-2-3-9-24(16)20(26)19-10-18(29-23-19)12-28-17-7-5-15(6-8-17)25-14-21-13-22-25/h5-8,10,13-14,16H,2-4,9,11-12H2,1H3
• InChIKey: VEZQEVJNXLKLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC Traditional name: 2-(methoxymethyl)-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• Synonyms: 2-(methoxymethyl)-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): 1.7707957
• LogD (pH = 7.4): 1.7708923
• Log P: 1.7708935
• Molar Refractivity: 107.3446 cm^3
• Polarizability: 40.35956 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.86
• LOG S: -3.24
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6