N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 356389
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-13-8-16(27-22-13)9-15-11-26-12-18(15)21-19(24)6-7-23-10-14-4-2-3-5-17(14)20(23)25/h2-5,8,15,18H,6-7,9-12H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: OWEVKYNEGAIUAL-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37312138
• LogD (pH = 7.4): 0.37312675
• Log P: 0.37312683
• Molar Refractivity: 99.7748 cm^3
• Polarizability: 37.563698 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -2.77
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6