5-(1-benzofuran-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 328221
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1oc2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H10N2O3/c1-7-11(12(16)15-13(17)14-7)10-6-8-4-2-3-5-9(8)18-10/h2-6H,1H3,(H2,14,15,16,17)
• InChIKey: OKXPIVJGFBDVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(1-benzofuran-2-yl)-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.833417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0939741
• LogD (pH = 7.4): 1.0924143
• Log P: 1.093994
• Molar Refractivity: 64.9591 cm^3
• Polarizability: 25.43071 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -2.69
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 1