(3aS,6aR)-5-(1-benzofuran-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 682601
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1oc2c(c1)cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-26-19-8-4-3-7-16(19)11-24-18-13-23(14-21(18)28-22(24)25)12-17-10-15-6-2-5-9-20(15)27-17/h2-10,18,21H,11-14H2,1H3/t18-,21+/m0/s1
• InChIKey: PGSALLAQMIFAHS-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1-benzofuran-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1-benzofuran-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1-benzofuran-2-ylmethyl)-3-(2-methoxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7431574
• LogD (pH = 7.4): 3.0707552
• Log P: 3.2018833
• Molar Refractivity: 103.7114 cm^3
• Polarizability: 41.670246 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.01
• LOG S: -2.55
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4