N-(adamantan-2-yl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 372315
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(nnc(o1)CCC(=O)NC1C2CC3CC1CC(C2)C3)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NC1C2CC3CC1CC(C2)C3)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-28-22(16-5-3-2-4-6-16)23-26-25-20(29-23)8-7-19(27)24-21-17-10-14-9-15(12-17)13-18(21)11-14/h2-6,14-15,17-18,21-22H,7-13H2,1H3,(H,24,27)
• InChIKey: NVJYNYLCBDYPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-(adamantan-2-yl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-2-adamantyl-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3805213
• LogD (pH = 7.4): 2.3805215
• Log P: 2.3805215
• Molar Refractivity: 109.7387 cm^3
• Polarizability: 42.367092 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -5.41
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6