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

• ChemBase ID: 549083
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-21(25-22(30-16)17-5-3-7-19(24)13-17)15-26-9-11-27(12-10-26)23(28)18-6-4-8-20(14-18)29-2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: KNKXIDBXCGIVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0931363
• LogD (pH = 7.4): 3.527279
• Log P: 3.536899
• Molar Refractivity: 127.299 cm^3
• Polarizability: 45.164658 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: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -4.17
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4