2-cyclohexyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 820685
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(N3CCSCC3)CC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C23H31N3O2S/c27-23(26-10-8-19(9-11-26)25-12-14-29-15-13-25)18-6-7-20-21(16-18)28-22(24-20)17-4-2-1-3-5-17/h6-7,16-17,19H,1-5,8-15H2
• InChIKey: GIPJQJLTIDWGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclohexyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclohexyl-6-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.311813
• LogD (pH = 7.4): 2.0497847
• Log P: 3.2423897
• Molar Refractivity: 118.049 cm^3
• Polarizability: 46.60824 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.75
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3