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

• ChemBase ID: 769839
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27N3O3/c1-5-15-11-22(9-8-20-15)12-16-13(2)25-19(21-16)14-6-7-17(23-3)18(10-14)24-4/h6-7,10,15,20H,5,8-9,11-12H2,1-4H3
• InChIKey: MVDCOTLNUUHJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93230236
• LogD (pH = 7.4): 0.23201577
• Log P: 2.250164
• Molar Refractivity: 107.6638 cm^3
• Polarizability: 38.59458 Å^3
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -3.46
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 6