2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid

• ChemBase ID: 706580
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(C(N2CCN(C(=O)c3c(OC)cccc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-12-16(13(2)27-20-12)17(19(24)25)21-8-10-22(11-9-21)18(23)14-6-4-5-7-15(14)26-3/h4-7,17H,8-11H2,1-3H3,(H,24,25)
• InChIKey: IVZKNACECUUNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid
• Synonyms: (3,5-dimethylisoxazol-4-yl)[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8316631
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77533674
• LogD (pH = 7.4): -2.1936653
• Log P: -0.3110862
• Molar Refractivity: 99.0688 cm^3
• Polarizability: 37.220535 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -4.97
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5