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

• ChemBase ID: 581388
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C18H25N3O4S/c1-23-14-5-6-15(24-2)13(11-14)12-18-21-20-17(25-18)8-7-16(22)19-9-4-10-26-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: MGAQPJJXCXPZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9696447
• LogD (pH = 7.4): 0.9696448
• Log P: 0.96964484
• Molar Refractivity: 102.9628 cm^3
• Polarizability: 39.026966 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -4.37
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8