[4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase ID: 702770
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C13H17N5O2/c19-9-11-8-17(6-7-20-10-11)13-14-15-16-18(13)12-4-2-1-3-5-12/h1-5,11,19H,6-10H2
• InChIKey: YRZVYHDZBFHXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-oxazepan-6-yl]methanol
• IUPAC Traditional name: [4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-oxazepan-6-yl]methanol
• Synonyms: [4-(1-phenyl-1H-tetrazol-5-yl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.42
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9481472
• LogD (pH = 7.4): 0.9481474
• Log P: 0.9481474
• Molar Refractivity: 76.819 cm^3
• Polarizability: 28.445993 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.3577385
• H Acceptors: 6