1-benzyl-4-(1H-imidazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 709868
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2ncc[nH]2)CC(C(=O)O)CN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-16(15-18-6-7-19-15)21-9-8-20(11-14(12-21)17(23)24)10-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,18,19)(H,23,24)
• InChIKey: FTGWDCQUYRMACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1H-imidazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-(1H-imidazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-benzyl-4-(1H-imidazol-2-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.704958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9541874
• LogD (pH = 7.4): -2.0159137
• Log P: -1.952824
• Molar Refractivity: 88.8654 cm^3
• Polarizability: 33.80943 Å^3
• Polar Surface Area: 89.53 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: 0.24
• LOG S: -3.11
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4