2-cyclohexyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 611759
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H25N3O3/c1-14-12-18(24-28-14)19-8-5-11-25(19)22(26)16-9-10-17-20(13-16)27-21(23-17)15-6-3-2-4-7-15/h9-10,12-13,15,19H,2-8,11H2,1H3
• InChIKey: LGTOMBKVFPKZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclohexyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclohexyl-6-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.842226
• LogD (pH = 7.4): 3.8422303
• Log P: 3.8422303
• Molar Refractivity: 105.2062 cm^3
• Polarizability: 40.87857 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -4.04
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3