methyl (2S)-1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 328063
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H23N3O5/c1-23-14-7-6-12(9-15(14)24-2)10-16-19-17(26-20-16)11-21-8-4-5-13(21)18(22)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
• InChIKey: GOSBURIVBWCWOI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8617817
• LogD (pH = 7.4): 1.9761297
• Log P: 1.9778008
• Molar Refractivity: 94.9565 cm^3
• Polarizability: 36.34871 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.41
• LOG S: -1.51
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 5