2-cyclohexyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 611471
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(Cc3cnccc3)CC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O2/c29-24(28-13-11-27(12-14-28)17-18-5-4-10-25-16-18)20-8-9-21-22(15-20)30-23(26-21)19-6-2-1-3-7-19/h4-5,8-10,15-16,19H,1-3,6-7,11-14,17H2
• InChIKey: RSWDHCPPRZEURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclohexyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclohexyl-6-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4358897
• LogD (pH = 7.4): 3.1822054
• Log P: 3.208345
• Molar Refractivity: 115.7436 cm^3
• Polarizability: 45.603054 Å^3
• Polar Surface Area: 62.47 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: 3.52
• LOG S: -3.56
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4