1-(1H-imidazol-4-ylmethyl)-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 713311
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1CCN(Cc2nc[nH]c2)CCC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C14H22N4O2/c19-14(13-3-1-8-20-13)18-5-2-4-17(6-7-18)10-12-9-15-11-16-12/h9,11,13H,1-8,10H2,(H,15,16)
• InChIKey: QWRHVEVLRUDZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5749415
• LogD (pH = 7.4): -0.6162801
• Log P: -0.5447497
• Molar Refractivity: 75.9597 cm^3
• Polarizability: 29.387075 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.21
• LOG S: -1.51
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3