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

• ChemBase ID: 733066
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c2nnc(o2)CCC(=O)NCC2C3CC4CC2CC(C3)C4)c(oc(c1)C)C
• Canonical SMILES: O=C(NCC1C2CC3CC1CC(C2)C3)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H29N3O3/c1-12-5-18(13(2)27-12)22-25-24-21(28-22)4-3-20(26)23-11-19-16-7-14-6-15(9-16)10-17(19)8-14/h5,14-17,19H,3-4,6-11H2,1-2H3,(H,23,26)
• InChIKey: LKYQPYKSEBQSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2183926
• LogD (pH = 7.4): 2.2183926
• Log P: 2.2183928
• Molar Refractivity: 117.2859 cm^3
• Polarizability: 40.940746 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -5.71
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6