N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide

• ChemBase ID: 713343
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CNC(=O)CC)COC1
• Canonical SMILES: CCC(=O)NCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C14H21N3O4/c1-3-13(18)15-6-14(19)16-12-8-20-7-10(12)5-11-4-9(2)17-21-11/h4,10,12H,3,5-8H2,1-2H3,(H,15,18)(H,16,19)/t10-,12+/m1/s1
• InChIKey: VENLPACEDMGFEP-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide
• IUPAC Traditional name: N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide
• Synonyms: N-[2-({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)-2-oxoethyl]propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.290512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99243325
• LogD (pH = 7.4): -0.9924329
• Log P: -0.9924279
• Molar Refractivity: 75.5805 cm^3
• Polarizability: 28.974657 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -1.98
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6