N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase ID: 571198
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cc2c(OCO2)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H25N3O5/c1-15-20(13-26-23(29)12-16-9-10-21-22(11-16)32-14-31-21)28-25(33-15)18-7-2-3-8-19(18)27-24(30)17-5-4-6-17/h2-3,7-11,17H,4-6,12-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: IVVGQQSTMPNQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• Synonyms: N-[2-(4-{[(1,3-benzodioxol-5-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.560153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.085201
• LogD (pH = 7.4): 3.0852013
• Log P: 3.0852044
• Molar Refractivity: 131.7657 cm^3
• Polarizability: 46.830635 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.35
• LOG S: -5.1
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 7