4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 350396
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-14-18(15(2)27-21-14)7-8-19(24)23-10-9-22(20(25)13-23)12-16-5-4-6-17(11-16)26-3/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: IUAOZCAAVDNXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9051182
• Log P: 0.90511894
• Molar Refractivity: 101.5724 cm^3
• Polarizability: 38.402283 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.416943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.905065

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -3.05
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0