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

• ChemBase ID: 399815
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H31N3O3/c1-29-20-5-3-2-4-19(20)6-8-22-26-27-23(30-22)9-7-21(28)25-24-13-16-10-17(14-24)12-18(11-16)15-24/h2-5,16-18H,6-15H2,1H3,(H,25,28)
• InChIKey: UEQJGTAUMWROTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6550546
• LogD (pH = 7.4): 2.6550548
• Log P: 2.6550548
• Molar Refractivity: 114.8801 cm^3
• Polarizability: 44.047565 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -6.11
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7