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

• ChemBase ID: 479525
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1CC(C)(C)CC(C1)(C)C)OC
• InChI: InChI=1S/C24H35N3O4/c1-23(2)13-17(14-24(3,4)15-23)25-20(28)9-10-21-26-27-22(31-21)12-16-11-18(29-5)7-8-19(16)30-6/h7-8,11,17H,9-10,12-15H2,1-6H3,(H,25,28)
• InChIKey: OHKTUTWCTBLJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9348114
• LogD (pH = 7.4): 2.9348114
• Log P: 2.9348114
• Molar Refractivity: 120.1871 cm^3
• Polarizability: 46.25717 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: 3.27
• LOG S: -5.85
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6