N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 561394
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=C(OCCO1)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1c1oc(c(n1)CNC(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C24H23N3O5/c1-15-20(14-25-23(29)21-16(2)30-12-13-31-21)27-24(32-15)18-10-6-7-11-19(18)26-22(28)17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: NSCFPQOIMQYTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0311294
• LogD (pH = 7.4): 2.031128
• Log P: 2.0311325
• Molar Refractivity: 131.8925 cm^3
• Polarizability: 45.483265 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: 1.15
• LOG S: -5.82
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6