3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 336721
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c2nnc(o2)CCC(=O)NC2c3c(CCC2)cccc3)c(oc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-12-17(14(2)26-13)21-24-23-20(27-21)11-10-19(25)22-18-9-5-7-15-6-3-4-8-16(15)18/h3-4,6,8,12,18H,5,7,9-11H2,1-2H3,(H,22,25)
• InChIKey: FHDHVRUKHPOJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• Synonyms: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.596751
• LogD (pH = 7.4): 2.596751
• Log P: 2.596751
• Molar Refractivity: 113.7453 cm^3
• Polarizability: 39.01163 Å^3
• Polar Surface Area: 81.16 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: 2.06
• LOG S: -5.63
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5