N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 503681
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: c1(noc(c1)CC(C)C)C(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C13H20N2O4/c1-8(2)4-9-5-10(15-19-9)13(16)14-11-6-18-7-12(11)17-3/h5,8,11-12H,4,6-7H2,1-3H3,(H,14,16)/t11-,12-/m0/s1
• InChIKey: HVEUJAORGSHWQU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1056875
• LogD (pH = 7.4): 1.1056843
• Log P: 1.1056876
• Molar Refractivity: 69.3848 cm^3
• Polarizability: 26.402687 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.56
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5