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

• ChemBase ID: 751332
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1nnc(o1)c1ccccc1)C)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-3-9-19-24-17-12-7-8-13-18(17)27(19)15(2)21(28)23-14-20-25-26-22(29-20)16-10-5-4-6-11-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,23,28)
• InChIKey: ACTXXWNMSCMTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4926476
• LogD (pH = 7.4): 3.0047433
• Log P: 3.0186799
• Molar Refractivity: 120.798 cm^3
• Polarizability: 43.647606 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -4.1
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7