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

• ChemBase ID: 705543
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCCOC(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCCOC(C)C
• InChI: InChI=1S/C20H29N3O4/c1-15(2)26-14-4-13-21-18(24)10-12-20-23-22-19(27-20)11-7-16-5-8-17(25-3)9-6-16/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,21,24)
• InChIKey: QZWXEVDSPZYCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3500155
• LogD (pH = 7.4): 1.3500156
• Log P: 1.3500156
• Molar Refractivity: 104.3396 cm^3
• Polarizability: 39.57541 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -4.66
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 10