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

• ChemBase ID: 643481
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O3S/c1-23-15-7-4-14(5-8-15)6-10-17-20-21-18(24-17)11-9-16(22)19-12-3-13-25-2/h4-5,7-8H,3,6,9-13H2,1-2H3,(H,19,22)
• InChIKey: YQFKIZROBXBFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5718846
• LogD (pH = 7.4): 1.5718848
• Log P: 1.5718848
• Molar Refractivity: 101.1006 cm^3
• Polarizability: 38.252827 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -4.77
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9