N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 378602
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCc1nnc(o1)CCCCc1ccccc1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-3-20(26-28-21-14-13-18(2)17-22(21)29-26)27-23(32)15-16-25-31-30-24(33-25)12-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: CNBKZKUSOMDCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.63493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.05714
• LogD (pH = 7.4): 4.2948656
• Log P: 4.2990627
• Molar Refractivity: 128.9113 cm^3
• Polarizability: 50.171955 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -7.23
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 10