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

• ChemBase ID: 316270
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1nc(cs1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1scc(n1)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-12-27-19(21-13)11-20-16(24)7-9-18-23-22-17(26-18)8-6-14-4-3-5-15(10-14)25-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,24)
• InChIKey: NCNHQJLGZXBZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.849691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1513027
• LogD (pH = 7.4): 1.1514477
• Log P: 1.151451
• Molar Refractivity: 103.0028 cm^3
• Polarizability: 38.840233 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -4.75
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8