1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 834404
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2CC(CN(Cc3nc[nH]c3)CC2)O)coc2c1cccc2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1coc2c1cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H20N4O3/c23-14-9-21(8-13-7-19-12-20-13)5-6-22(10-14)18(24)16-11-25-17-4-2-1-3-15(16)17/h1-4,7,11-12,14,23H,5-6,8-10H2,(H,19,20)
• InChIKey: WFICSWUDZKFCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1-benzofuran-3-ylcarbonyl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50426745
• LogD (pH = 7.4): 0.28950816
• Log P: 0.33462125
• Molar Refractivity: 92.8287 cm^3
• Polarizability: 36.419865 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.44
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 3