1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 592952
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1c[nH]cn1)Cc1ccco1
• InChI: InChI=1S/C15H20N4O3/c20-13-8-18(10-14-2-1-5-22-14)3-4-19(9-13)15(21)6-12-7-16-11-17-12/h1-2,5,7,11,13,20H,3-4,6,8-10H2,(H,16,17)
• InChIKey: HYXNOBHKYXKZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethanone
• Synonyms: 1-(2-furylmethyl)-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7325368
• LogD (pH = 7.4): -0.67011625
• Log P: -0.47971168
• Molar Refractivity: 80.5801 cm^3
• Polarizability: 31.00094 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -1.93
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4