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

• ChemBase ID: 370525
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-16(12-21-8-10-22(11-9-21)14(2)23)20-19(26-13)15-6-5-7-17(24-3)18(15)25-4/h5-7H,8-12H2,1-4H3
• InChIKey: BCKWFODLQMKSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3797896
• LogD (pH = 7.4): 0.9076621
• Log P: 0.9210088
• Molar Refractivity: 108.2869 cm^3
• Polarizability: 38.295547 Å^3
• Polar Surface Area: 68.04 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: 0.64
• LOG S: -0.72
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3