(3R)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 475779
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3O2/c15-12-4-2-1-3-10(12)7-13-16-14(20-17-13)9-18-6-5-11(19)8-18/h1-4,11,19H,5-9H2/t11-/m1/s1
• InChIKey: BBTOMNNEDRBZEZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8935206
• LogD (pH = 7.4): 1.9761467
• Log P: 2.0426037
• Molar Refractivity: 77.5538 cm^3
• Polarizability: 29.326332 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.92
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4