1-(2-methoxybenzoyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine

• ChemBase ID: 323933
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C24H25N3O5/c1-30-19-9-7-17(8-10-19)15-18-16-22(32-25-18)24(29)27-13-11-26(12-14-27)23(28)20-5-3-4-6-21(20)31-2/h3-10,16H,11-15H2,1-2H3
• InChIKey: AGCVDTZHXGJJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine
• Synonyms: 1-(2-methoxybenzoyl)-4-{[3-(4-methoxybenzyl)-5-isoxazolyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1343403
• LogD (pH = 7.4): 2.1343405
• Log P: 2.1343405
• Molar Refractivity: 119.4809 cm^3
• Polarizability: 44.650867 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.64
• LOG S: -4.05
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 4