1-[5-(propan-2-yl)-1,2-oxazole-3-amido]cyclopentane-1-carboxylic acid

• ChemBase ID: 714686
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C13H18N2O4/c1-8(2)10-7-9(15-19-10)11(16)14-13(12(17)18)5-3-4-6-13/h7-8H,3-6H2,1-2H3,(H,14,16)(H,17,18)
• InChIKey: SXGIKAQRHVERTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1,2-oxazole-3-amido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-1,2-oxazole-3-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(5-isopropyl-3-isoxazolyl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8405566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28281054
• LogD (pH = 7.4): -1.2974423
• Log P: 1.9458468
• Molar Refractivity: 67.786 cm^3
• Polarizability: 25.558657 Å^3
• Polar Surface Area: 92.43 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: 0.67
• LOG S: -1.72
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4