1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

• ChemBase ID: 862482
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1)c1cocc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccoc1
• InChI: InChI=1S/C21H23N3O4/c1-15-18(22-20(28-15)16-7-12-27-14-16)13-23-8-10-24(11-9-23)21(25)17-5-3-4-6-19(17)26-2/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: GCXQCUJMSYFUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• Synonyms: 1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7285262
• LogD (pH = 7.4): 2.066527
• Log P: 2.0731
• Molar Refractivity: 115.0076 cm^3
• Polarizability: 40.18544 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -2.34
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4