(3aR,7aS)-2-[2-methoxy-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 856660
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=CC2)c1cc(c2oncc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]2[C@H](C1)CC=CC2)c1ccno1
• InChI: InChI=1S/C18H20N2O4S/c1-23-17-7-6-13(16-8-9-19-24-16)10-18(17)25(21,22)20-11-14-4-2-3-5-15(14)12-20/h2-3,6-10,14-15H,4-5,11-12H2,1H3/t14-,15+
• InChIKey: MRJSLUAYWOQXJY-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[2-methoxy-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[2-methoxy-5-(1,2-oxazol-5-yl)benzenesulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[5-(5-isoxazolyl)-2-methoxyphenyl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9999598
• LogD (pH = 7.4): 1.9999622
• Log P: 1.9999622
• Molar Refractivity: 95.9288 cm^3
• Polarizability: 38.095947 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3