2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 495229
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(C(=O)N2CC(c3nc4c(o3)cccc4)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N2O3/c1-14-9-10-19-17(12-14)15(2)21(27-19)23(26)25-11-5-6-16(13-25)22-24-18-7-3-4-8-20(18)28-22/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3
• InChIKey: FVFYCKUONJEEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2724986
• LogD (pH = 7.4): 4.2724996
• Log P: 4.2724996
• Molar Refractivity: 106.4788 cm^3
• Polarizability: 42.658535 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -6.21
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2