4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 579637
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CC=C(CC2)C)cc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C16H18N4O2/c1-11-7-9-20(10-8-11)16(21)17-14-5-3-13(4-6-14)15-19-18-12(2)22-15/h3-7H,8-10H2,1-2H3,(H,17,21)
• InChIKey: STOZVZOFBKGGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3417505
• LogD (pH = 7.4): 1.3417487
• Log P: 1.3417507
• Molar Refractivity: 97.2456 cm^3
• Polarizability: 31.734455 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.27
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2