N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 864760
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCn2nccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCn1cccn1
• InChI: InChI=1S/C16H22N4O3/c1-12-8-14(23-19-12)9-13-10-22-11-15(13)18-16(21)4-2-6-20-7-3-5-17-20/h3,5,7-8,13,15H,2,4,6,9-11H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: QSODFSZSSOIVAV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyrazol-1-yl)butanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040286724
• LogD (pH = 7.4): 0.040426563
• Log P: 0.040428363
• Molar Refractivity: 96.0068 cm^3
• Polarizability: 32.277824 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.52
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7