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

• ChemBase ID: 849317
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: n1c(oc(c1CN1CCN(C2C3CC4CC2CC(C3)C4)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1C2CC3CC1CC(C2)C3)c1ccco1
• InChI: InChI=1S/C23H31N3O2/c1-15-20(24-23(28-15)21-3-2-8-27-21)14-25-4-6-26(7-5-25)22-18-10-16-9-17(12-18)13-19(22)11-16/h2-3,8,16-19,22H,4-7,9-14H2,1H3
• InChIKey: WPCHTOJUHYCHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• Synonyms: 1-(2-adamantyl)-4-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14797108
• LogD (pH = 7.4): 1.1108607
• Log P: 3.2455063
• Molar Refractivity: 118.9304 cm^3
• Polarizability: 42.98882 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -2.64
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 4