1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 354906
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c12c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc1onc2C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18ClN5O/c1-12-15-16(19-11-20-17(15)24-21-12)23-8-6-22(7-9-23)10-13-2-4-14(18)5-3-13/h2-5,11H,6-10H2,1H3
• InChIKey: HIWPOEHTBGGKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-[4-(4-chlorobenzyl)-1-piperazinyl]-3-methylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.473602
• LogD (pH = 7.4): 2.7090173
• Log P: 2.8101296
• Molar Refractivity: 95.2457 cm^3
• Polarizability: 35.75839 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.42
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3