4-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 866203
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1nnc(o1)CN(C)C
• InChI: InChI=1S/C17H21N5O4/c1-20(2)10-14-18-19-16(26-14)17(24)21-7-8-22(15(23)11-21)12-5-4-6-13(9-12)25-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: OKSHPVUHDVYBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-({5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl}carbonyl)-1-(3-methoxyphenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282588
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.647421
• LogD (pH = 7.4): -0.9319577
• Log P: -0.9080589
• Molar Refractivity: 95.1743 cm^3
• Polarizability: 35.37642 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.28
• LOG S: -2.89
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5