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

• ChemBase ID: 381917
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: C(=O)(N1CC(O)COCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C13H15N5O3/c19-9-7-18(5-6-21-8-9)13(20)11-4-2-1-3-10(11)12-14-16-17-15-12/h1-4,9,19H,5-8H2,(H,14,15,16,17)
• InChIKey: UTDWPCBKJXCNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4865112
• LogD (pH = 7.4): -1.8995105
• Log P: -0.29703707
• Molar Refractivity: 87.329 cm^3
• Polarizability: 28.367495 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.88
• LOG S: -1.01
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2