6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 668379
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1cc(=O)[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H15N3O4/c1-9-12-4-3-11(22-2)6-13(12)23-15(9)16(21)17-7-10-5-14(20)19-8-18-10/h3-6,8H,7H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: OUNVUVLUNWPQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5983403
• LogD (pH = 7.4): 0.59475803
• Log P: 0.598394
• Molar Refractivity: 84.2168 cm^3
• Polarizability: 32.02403 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.01
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4