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

• ChemBase ID: 585928
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1ncnc1)N1CCCCCC1
• InChI: InChI=1S/C19H21N5O3/c25-19(23-9-3-1-2-4-10-23)18-11-17(27-22-18)12-26-16-7-5-15(6-8-16)24-14-20-13-21-24/h5-8,11,13-14H,1-4,9-10,12H2
• InChIKey: IETFAFXGOLHOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2025728
• LogD (pH = 7.4): 2.2026694
• Log P: 2.2026706
• Molar Refractivity: 101.2319 cm^3
• Polarizability: 37.803905 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.24
• LOG S: -3.66
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5