4-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-1,4-diazepan-2-one

• ChemBase ID: 667815
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N2CC(=O)NCCC2)cc1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H16N6O3/c21-13-8-19(7-1-6-15-13)14(22)9-23-12-4-2-11(3-5-12)20-10-16-17-18-20/h2-5,10H,1,6-9H2,(H,15,21)
• InChIKey: CHLFISYVWDXAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-1,4-diazepan-2-one
• Synonyms: 4-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035701
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2454568
• LogD (pH = 7.4): -1.2454568
• Log P: -1.2454567
• Molar Refractivity: 82.8562 cm^3
• Polarizability: 30.99331 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.33
• LOG S: -0.4
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4