N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

• ChemBase ID: 324782
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CCOc2ccccc2)nc(cc(n1)C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-16-13-17(2)27-24(26-16)21-10-6-7-18-14-20(30-23(18)21)15-25-22(28)11-12-29-19-8-4-3-5-9-19/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: PGJHKGWCXZLXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4525375
• LogD (pH = 7.4): 3.4532993
• Log P: 3.453309
• Molar Refractivity: 124.8145 cm^3
• Polarizability: 44.819912 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -5.57
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7