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

• ChemBase ID: 653611
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCC1OCCCC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCC1CCCCO1
• InChI: InChI=1S/C21H29N3O4/c1-26-18-8-3-2-6-16(18)9-11-20-23-24-21(28-20)12-10-19(25)22-14-13-17-7-4-5-15-27-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3,(H,22,25)
• InChIKey: GXRKOXHYEKCYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4867657
• LogD (pH = 7.4): 1.4867659
• Log P: 1.4867659
• Molar Refractivity: 106.9844 cm^3
• Polarizability: 40.692448 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -4.94
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9