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

• ChemBase ID: 389114
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1CCCCCCC1)OC
• InChI: InChI=1S/C22H31N3O4/c1-27-18-10-11-19(28-2)16(14-18)15-22-25-24-21(29-22)13-12-20(26)23-17-8-6-4-3-5-7-9-17/h10-11,14,17H,3-9,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: ATGOAJASXAGYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6498163
• LogD (pH = 7.4): 2.6498163
• Log P: 2.6498163
• Molar Refractivity: 111.3417 cm^3
• Polarizability: 42.582924 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: 2.31
• LOG S: -5.08
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6