4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 627040
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C24H27N3O4/c1-4-30-22-11-6-5-10-20(22)24-25-21(17(2)31-24)15-26-12-13-27(23(28)16-26)18-8-7-9-19(14-18)29-3/h5-11,14H,4,12-13,15-16H2,1-3H3
• InChIKey: IAYNGKWDOHMAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.05
• LOG S: -3.4
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 2.698128
• LogD (pH = 7.4): 2.8070478
• Log P: 2.8086293
• Molar Refractivity: 128.223 cm^3
• Polarizability: 46.021595 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.526134
• H Acceptors: 5
• H Donor: 0