2-{3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenoxy}acetamide

• ChemBase ID: 792287
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H20N2O3/c18-16(20)11-22-15-7-3-6-12(8-15)17(21)19-9-13-4-1-2-5-14(13)10-19/h1-3,6-8,13-14H,4-5,9-11H2,(H2,18,20)/t13-,14+
• InChIKey: IVCPGOWQPOBNBL-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenoxy}acetamide
• Synonyms: 2-{3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9838404
• LogD (pH = 7.4): 0.9838406
• Log P: 0.9838406
• Molar Refractivity: 84.3004 cm^3
• Polarizability: 31.771536 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.53
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4