5-[(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole

• ChemBase ID: 448497
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(nc(no1)CC)[C@H]1N(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-20-18(24-21-17)15-6-5-9-22(15)12-13-7-8-16-14(10-13)11-19(2,3)23-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
• InChIKey: BLASZWWEVNCWHY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
• Synonyms: 5-{(2S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}-3-ethyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2766175
• LogD (pH = 7.4): 3.6004672
• Log P: 3.7298374
• Molar Refractivity: 94.5238 cm^3
• Polarizability: 35.868618 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.05
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4