ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 580201
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: n1c(N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c1-2-25-18(24)17-13-26-19(21-17)22-3-5-23(6-4-22)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-16H,2-12H2,1H3
• InChIKey: FGYKSEMCTLFZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[4-(1-adamantyl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2979384
• LogD (pH = 7.4): 1.9694393
• Log P: 3.1920924
• Molar Refractivity: 98.7381 cm^3
• Polarizability: 38.13531 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.38
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5