1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 380043
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c22-17(23)15-10-18-6-8-20(12-15)13-16-19-7-9-21(16)11-14-4-2-1-3-5-14/h1-5,7,9,15,18H,6,8,10-13H2,(H,22,23)
• InChIKey: DUWRNWCSLNZZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4058306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.17509
• LogD (pH = 7.4): -1.5480124
• Log P: -1.5342331
• Molar Refractivity: 87.9881 cm^3
• Polarizability: 34.221664 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -4.85
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5