N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 683995
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CC(C1)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H32N4O4/c1-30-14-13-27-17-19(15-23(27)29)16-24-20(28)11-12-22-26-25-21(31-22)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,24,28)
• InChIKey: DVFMIWWTMURTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69597614
• LogD (pH = 7.4): 0.69597626
• Log P: 0.69597626
• Molar Refractivity: 118.2404 cm^3
• Polarizability: 44.914776 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -4.08
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 12