3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 313686
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCSCC1
• InChI: InChI=1S/C18H23N3O3S/c1-23-15-5-2-14(3-6-15)4-7-16-19-20-17(24-16)8-9-18(22)21-10-12-25-13-11-21/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: PUJSEDVTJMXSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1484832
• LogD (pH = 7.4): 1.1484833
• Log P: 1.1484833
• Molar Refractivity: 99.5201 cm^3
• Polarizability: 37.534313 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.23
• LOG S: -3.42
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6