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

• ChemBase ID: 465461
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(Cc3sccc3)CC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C23H27N3O2S/c27-23(26-12-10-25(11-13-26)16-19-7-4-14-29-19)18-8-9-20-21(15-18)28-22(24-20)17-5-2-1-3-6-17/h4,7-9,14-15,17H,1-3,5-6,10-13,16H2
• InChIKey: IQQGQMVVQWNTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0863068
• LogD (pH = 7.4): 4.254771
• Log P: 4.3388987
• Molar Refractivity: 114.7904 cm^3
• Polarizability: 45.14855 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: 4.89
• LOG S: -4.44
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4