N-methyl-3-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzamide

• ChemBase ID: 506497
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: o1c(nnc1CCC)NCc1cc(C(=O)NC)ccc1
• Canonical SMILES: CCCc1nnc(o1)NCc1cccc(c1)C(=O)NC
• InChI: InChI=1S/C14H18N4O2/c1-3-5-12-17-18-14(20-12)16-9-10-6-4-7-11(8-10)13(19)15-2/h4,6-8H,3,5,9H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: YNCOHBSBNPFBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzamide
• IUPAC Traditional name: N-methyl-3-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzamide
• Synonyms: N-methyl-3-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.788572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1786675
• LogD (pH = 7.4): 1.1785038
• Log P: 1.1786724
• Molar Refractivity: 78.907 cm^3
• Polarizability: 28.157312 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.12
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6