methyl 2-(5-methyl-2-{[(5-methylpyrazin-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 636918
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1ncc(nc1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C24H23N3O4/c1-14-8-16-10-17(12-27-23(28)21-13-25-15(2)11-26-21)31-22(16)20(9-14)18-6-4-5-7-19(18)24(29)30-3/h4-9,11,13,17H,10,12H2,1-3H3,(H,27,28)
• InChIKey: WBJAMMRKNWEGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methyl-2-{[(5-methylpyrazin-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 2-(5-methyl-2-{[(5-methylpyrazin-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 2-[5-methyl-2-({[(5-methyl-2-pyrazinyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0372653
• LogD (pH = 7.4): 3.0372665
• Log P: 3.0372667
• Molar Refractivity: 115.6735 cm^3
• Polarizability: 45.337814 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.63
• LOG S: -6.29
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 5