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

• ChemBase ID: 605500
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H29N3O3/c1-4-21(19-10-5-17(2)6-11-19)25-22(28)14-16-24-27-26-23(30-24)15-9-18-7-12-20(29-3)13-8-18/h5-8,10-13,21H,4,9,14-16H2,1-3H3,(H,25,28)
• InChIKey: TUFMXQIVYSSPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7406402
• LogD (pH = 7.4): 3.7406404
• Log P: 3.7406404
• Molar Refractivity: 117.8599 cm^3
• Polarizability: 44.686043 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -6.11
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8