2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase ID: 668736
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nonc1C)CC(=O)NCC1CN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Cc1nonc1C)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-3-5-15(8-13)11-22-7-6-16(12-22)10-19-18(23)9-17-14(2)20-24-21-17/h3-5,8,16H,6-7,9-12H2,1-2H3,(H,19,23)
• InChIKey: KWNFETMDLXANIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• Synonyms: N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8212326
• LogD (pH = 7.4): -0.31488726
• Log P: 1.4560828
• Molar Refractivity: 93.8977 cm^3
• Polarizability: 35.30296 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.32
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6