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

• ChemBase ID: 770990
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1CCSCC1)OC
• InChI: InChI=1S/C18H23N3O4S/c1-23-14-3-4-15(24-2)13(11-14)12-17-20-19-16(25-17)5-6-18(22)21-7-9-26-10-8-21/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: MRBKWZRMBHTREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.17
• LOG S: -2.92
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 101.3823 cm^3
• Polarizability: 38.31179 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.54624325
• LogD (pH = 7.4): 0.5462433
• Log P: 0.5462433