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

• ChemBase ID: 644371
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C24H31N3O4/c1-29-19-3-4-20(30-2)16(12-19)13-23-27-26-22(31-23)6-5-21(28)25-24-17-8-14-7-15(10-17)11-18(24)9-14/h3-4,12,14-15,17-18,24H,5-11,13H2,1-2H3,(H,25,28)
• InChIKey: GIQXXIAJIDVTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1372108
• LogD (pH = 7.4): 2.137211
• Log P: 2.137211
• Molar Refractivity: 116.5757 cm^3
• Polarizability: 44.81368 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -5.36
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6