1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase ID: 650415
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: n1(CC(=O)N2CC(CN(Cc3oc(cc3)CO)CC2)O)nccn1
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)C(=O)Cn1nccn1
• InChI: InChI=1S/C15H21N5O4/c21-11-14-2-1-13(24-14)9-18-5-6-19(8-12(22)7-18)15(23)10-20-16-3-4-17-20/h1-4,12,21-22H,5-11H2
• InChIKey: BIOIWRSMZQQTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(1,2,3-triazol-2-yl)ethanone
• Synonyms: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(2H-1,2,3-triazol-2-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 32.640186 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.657954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3399284
• LogD (pH = 7.4): -2.1035168
• Log P: -2.0020456
• Molar Refractivity: 97.2997 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: -1.78
• LOG S: -1.44