1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine

• ChemBase ID: 518696
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1noc(c1)COc1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-17-8-7-9-18(2)23(17)29-16-21-14-22(25-30-21)24(28)27-13-12-26(15-19(27)3)20-10-5-4-6-11-20/h4-11,14,19H,12-13,15-16H2,1-3H3
• InChIKey: RUOZWWJARFKHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine
• IUPAC Traditional name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine
• Synonyms: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-methyl-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6848083
• LogD (pH = 7.4): 4.6900277
• Log P: 4.6900945
• Molar Refractivity: 118.0029 cm^3
• Polarizability: 44.007423 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -6.07
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5