(3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 349800
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2cc(Cl)ccc2)nc2c(o1)cccc2
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H18ClN3O3/c21-14-5-3-4-13(10-14)8-9-24-16-11-23(12-18(16)27-20(24)25)19-22-15-6-1-2-7-17(15)26-19/h1-7,10,16,18H,8-9,11-12H2/t16-,18+/m0/s1
• InChIKey: IIWATOWOAIFKLC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1,3-benzoxazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.37065
• LogD (pH = 7.4): 4.3706527
• Log P: 4.3706527
• Molar Refractivity: 100.1137 cm^3
• Polarizability: 39.76038 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -5.46
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4