1-cyclopentyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase ID: 334289
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H31N3O3/c28-24(27-13-11-26(12-14-27)20-7-3-4-8-20)23-16-22(30-25-23)17-29-21-10-9-18-5-1-2-6-19(18)15-21/h9-10,15-16,20H,1-8,11-14,17H2
• InChIKey: OCNHPOWBPVUGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC Traditional name: 1-cyclopentyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• Synonyms: 1-cyclopentyl-4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1641138
• LogD (pH = 7.4): 3.8043792
• Log P: 4.162513
• Molar Refractivity: 116.8986 cm^3
• Polarizability: 44.390984 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: 4.35
• LOG S: -4.62
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5