(3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 576231
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCc1occc1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H21N3O5/c1-25-16-7-3-2-5-13(16)10-22-15-11-21(12-17(15)27-19(22)24)18(23)20-9-14-6-4-8-26-14/h2-8,15,17H,9-12H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: IWJZWRMIRQVCEI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-(2-furylmethyl)-3-(2-methoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3000302
• LogD (pH = 7.4): 1.3000301
• Log P: 1.3000302
• Molar Refractivity: 95.2283 cm^3
• Polarizability: 36.901466 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4