N-(1H-imidazol-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 717957
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C11H15N5O2/c1-3-4-9-14-15-10(18-9)11(17)16(2)7-8-12-5-6-13-8/h5-6H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: KVRMWLIMSWMZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0526632
• LogD (pH = 7.4): -0.4471437
• Log P: -0.42243835
• Molar Refractivity: 65.8956 cm^3
• Polarizability: 23.926867 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.14
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5