N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 316011
• Molecular Formular: C23H23N3O5S
• Molecular Mass: 453.51082
• Monoisotopic Mass: 453.13584185
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C23H23N3O5S/c1-13-17(11-24-22(28)20-19-18(12-32-20)29-9-10-30-19)26-23(31-13)15-5-7-16(8-6-15)25-21(27)14-3-2-4-14/h5-8,12,14H,2-4,9-11H2,1H3,(H,24,28)(H,25,27)
• InChIKey: QRDXWENIFHOSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(2-{4-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9078143
• LogD (pH = 7.4): 2.9078183
• Log P: 2.9078193
• Molar Refractivity: 129.7947 cm^3
• Polarizability: 45.32699 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -6.8
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6