1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 675637
• Molecular Formular: C12H17N3O5
• Molecular Mass: 283.28048
• Monoisotopic Mass: 283.11682066
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C12H17N3O5/c1-7-9(6-16)10(14-20-7)11(17)15-3-2-13-4-8(5-15)12(18)19/h8,13,16H,2-6H2,1H3,(H,18,19)
• InChIKey: KZYJDJLMFMQKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2450283
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.886202
• LogD (pH = 7.4): -3.9109862
• Log P: -3.8856003
• Molar Refractivity: 69.5617 cm^3
• Polarizability: 25.95272 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -3.24
• LOG S: 0.19
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 3