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

• ChemBase ID: 320653
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C1CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-16-20(15-24-10-12-25(13-11-24)17-6-4-5-7-17)23-22(28-16)19-9-8-18(26-2)14-21(19)27-3/h8-9,14,17H,4-7,10-13,15H2,1-3H3
• InChIKey: VBURPFDIUWTGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0063859657
• LogD (pH = 7.4): 1.7043918
• Log P: 3.0488164
• Molar Refractivity: 120.4289 cm^3
• Polarizability: 43.394135 Å^3
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -2.22
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 4