1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 502654
• Molecular Formular: C15H17N5O5
• Molecular Mass: 347.32598
• Monoisotopic Mass: 347.12296867
• SMILES: c1(C(=O)N2CC(CN(c3nc(ccn3)C)CC2)C(=O)O)cc(no1)O
• Canonical SMILES: Oc1noc(c1)C(=O)N1CCN(CC(C1)C(=O)O)c1nccc(n1)C
• InChI: InChI=1S/C15H17N5O5/c1-9-2-3-16-15(17-9)20-5-4-19(7-10(8-20)14(23)24)13(22)11-6-12(21)18-25-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,21)(H,23,24)
• InChIKey: QBAOBFOLTACEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(3-hydroxyisoxazol-5-yl)carbonyl]-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5963235
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9109657
• LogD (pH = 7.4): -4.7621546
• Log P: -0.64975417
• Molar Refractivity: 87.135 cm^3
• Polarizability: 31.560425 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.57
• LOG S: -2.56
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 3