3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase ID: 406440
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H25N3O4/c1-16-8-9-19(12-17(16)2)30-15-20-14-21(26-31-20)24(29)27-11-10-25-23(28)22(27)13-18-6-4-3-5-7-18/h3-9,12,14,22H,10-11,13,15H2,1-2H3,(H,25,28)
• InChIKey: HQILSWRAKALXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• Synonyms: 3-benzyl-4-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4835622
• LogD (pH = 7.4): 3.4835615
• Log P: 3.4835622
• Molar Refractivity: 116.9829 cm^3
• Polarizability: 44.087963 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -4.77
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6