2-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 486780
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1cscc1
• InChI: InChI=1S/C21H21N3O2S/c1-14-18(23-21(25-14)16-8-10-27-13-16)12-24-9-4-5-15(11-24)20-22-17-6-2-3-7-19(17)26-20/h2-3,6-8,10,13,15H,4-5,9,11-12H2,1H3
• InChIKey: YVZDBPRCBQRKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1965519
• LogD (pH = 7.4): 2.9706833
• Log P: 3.8380733
• Molar Refractivity: 114.893 cm^3
• Polarizability: 41.871223 Å^3
• Polar Surface Area: 55.3 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: 3.91
• LOG S: -4.59
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4