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

• ChemBase ID: 625410
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCN2C(=O)CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-9-15(25-20-13)10-14-11-24-12-16(14)19-17(22)5-4-8-21-7-3-2-6-18(21)23/h9,14,16H,2-8,10-12H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: HLADBLGBUKMUES-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27204764
• LogD (pH = 7.4): -0.27204216
• Log P: -0.27204207
• Molar Refractivity: 92.801 cm^3
• Polarizability: 35.575073 Å^3
• Polar Surface Area: 84.67 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: -2.74
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7