1-(5-propyl-1,2-oxazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 328568
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-5-20-19(15-22-26-20)21(25)24-12-10-23(11-13-24)18-9-8-16-6-3-4-7-17(16)14-18/h3-4,6-7,15,18H,2,5,8-14H2,1H3
• InChIKey: CRHMPKOZZVTEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-propyl-1,2-oxazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(5-propyl-1,2-oxazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(5-propyl-4-isoxazolyl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4071143
• LogD (pH = 7.4): 2.9524217
• Log P: 3.2069142
• Molar Refractivity: 103.645 cm^3
• Polarizability: 38.836327 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.75
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4