(2S)-N-(2,2-dimethyloxan-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 225535
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC1CC(OCC1)(C)C)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-12(16(21)19-14-8-9-23-18(2,3)10-14)20-11-13-6-4-5-7-15(13)17(20)22/h4-7,12,14H,8-11H2,1-3H3,(H,19,21)/t12-,14?/m0/s1
• InChIKey: CCDCGYXQAPENLF-NBFOIZRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,2-dimethyloxan-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: (2S)-N-(2,2-dimethyloxan-4-yl)-2-(1-oxo-3H-isoindol-2-yl)propanamide

Database IDs

• PubChem SID: 164281445
• PubChem CID: 56763723

CALCULATED PROPERTIES

• Acid pKa: 14.911468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1442842
• LogD (pH = 7.4): 1.1442844
• Log P: 1.1442844
• Molar Refractivity: 88.3143 cm^3
• Polarizability: 33.865612 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds