3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 588719
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1c(onc1c1ccncc1)C1N(CCC(=O)Nc2c(cc(cc2C)C)C)CCC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-15-13-16(2)21(17(3)14-15)25-20(29)8-12-28-11-4-5-19(28)23-26-22(27-30-23)18-6-9-24-10-7-18/h6-7,9-10,13-14,19H,4-5,8,11-12H2,1-3H3,(H,25,29)
• InChIKey: ZUBMJUMOUGIJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 3-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: N-mesityl-3-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9371017
• LogD (pH = 7.4): 3.686231
• Log P: 4.267898
• Molar Refractivity: 129.2692 cm^3
• Polarizability: 44.592144 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.82
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6