N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propanamidobenzamide

• ChemBase ID: 738686
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1nc(oc1CNC(=O)c1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C14H16N4O3/c1-3-12(19)16-11-6-4-5-10(7-11)14(20)15-8-13-18-17-9(2)21-13/h4-7H,3,8H2,1-2H3,(H,15,20)(H,16,19)
• InChIKey: CJUAKQWSLNYAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propanamidobenzamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6970625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1120477
• LogD (pH = 7.4): -0.11204779
• Log P: -0.11204758
• Molar Refractivity: 78.8289 cm^3
• Polarizability: 28.2659 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -1.97
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5