1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 344190
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C15H20N4O4/c20-10-12-1-2-13(23-12)15(22)19-6-5-18(7-11(21)8-19)9-14-16-3-4-17-14/h1-4,11,20-21H,5-10H2,(H,16,17)
• InChIKey: WZGFZEDOZZWUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-[5-(hydroxymethyl)-2-furoyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573787
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3151739
• LogD (pH = 7.4): -1.6483555
• Log P: -1.6199095
• Molar Refractivity: 82.9211 cm^3
• Polarizability: 31.461636 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.57
• LOG S: -1.5
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4