N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase ID: 648207
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11(2)15-17-13(18-21-15)10-19(3)14(20)7-6-12-5-4-8-16-9-12/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: KAVJWFXMBVKACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8026549
• LogD (pH = 7.4): 1.8939693
• Log P: 1.895301
• Molar Refractivity: 79.8068 cm^3
• Polarizability: 30.014652 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.56
• LOG S: -0.48
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6