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

• ChemBase ID: 442389
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: n1c(cc(o1)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1)C(C)C
• Canonical SMILES: O=C(NCc1onc(c1)C(C)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-16(2)19-14-18(29-26-19)15-23-20(27)12-13-22-25-24-21(28-22)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,23,27)
• InChIKey: PEJTZRZIRFDDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.009448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9943664
• LogD (pH = 7.4): 2.994368
• Log P: 2.994369
• Molar Refractivity: 111.7271 cm^3
• Polarizability: 41.854176 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -6.09
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 10