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

• ChemBase ID: 472561
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H27N3O5/c1-28-18-6-4-5-16(13-18)11-12-24-21(27)9-10-22-25-26-23(31-22)15-17-14-19(29-2)7-8-20(17)30-3/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: UDWZXRUMARFMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758937
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8168715
• LogD (pH = 7.4): 1.8168715
• Log P: 1.8168715
• Molar Refractivity: 116.9563 cm^3
• Polarizability: 44.378685 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -4.77
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8