1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 350712
• Molecular Formular: C16H21ClN4O
• Molecular Mass: 320.81714
• Monoisotopic Mass: 320.14038899
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H21ClN4O/c1-20(2)13-7-8-21(10-13)11-16-18-15(19-22-16)9-12-5-3-4-6-14(12)17/h3-6,13H,7-11H2,1-2H3
• InChIKey: FNIQLPJAZQRMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7404774
• LogD (pH = 7.4): 0.68079996
• Log P: 2.7354164
• Molar Refractivity: 89.2806 cm^3
• Polarizability: 33.877377 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -0.76
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4