1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase ID: 693559
• Molecular Formular: C13H21N7O2
• Molecular Mass: 307.35154
• Monoisotopic Mass: 307.17567295
• SMILES: n1n[nH]c(n1)CCN1CC(CN(Cc2nc(oc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1coc(n1)C)CCc1nnn[nH]1
• InChI: InChI=1S/C13H21N7O2/c1-10-14-11(9-22-10)6-20-5-4-19(7-12(21)8-20)3-2-13-15-17-18-16-13/h9,12,21H,2-8H2,1H3,(H,15,16,17,18)
• InChIKey: XJSGSBIYUDXSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6895046
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4755218
• LogD (pH = 7.4): -3.3379643
• Log P: -3.432022
• Molar Refractivity: 82.1408 cm^3
• Polarizability: 30.416193 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.99
• LOG S: -0.04
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 5