4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase ID: 338139
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: N1(C(=O)c2nonc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nonc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c21-13-9-19(8-11-1-3-12(4-2-11)16(23)24)5-6-20(10-13)15(22)14-7-17-25-18-14/h1-4,7,13,21H,5-6,8-10H2,(H,23,24)
• InChIKey: VHVHDYCWTQIXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• Synonyms: 4-{[6-hydroxy-4-(1,2,5-oxadiazol-3-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6829324
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.714889
• LogD (pH = 7.4): -3.1120584
• Log P: -2.7200556
• Molar Refractivity: 88.8098 cm^3
• Polarizability: 32.828396 Å^3
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.14
• LOG S: -3.15
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 4