methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

• ChemBase ID: 764733
• Molecular Formular: C24H21N5O4
• Molecular Mass: 443.45464
• Monoisotopic Mass: 443.15935418
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C24H21N5O4/c1-14-10-15-12-16(13-26-22(30)21-27-24-25-8-5-9-29(24)28-21)33-20(15)19(11-14)17-6-3-4-7-18(17)23(31)32-2/h3-11,16H,12-13H2,1-2H3,(H,26,30)
• InChIKey: IJTYIJYAVWLRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• IUPAC Traditional name: methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• Synonyms: methyl 2-(5-methyl-2-{[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0051503
• LogD (pH = 7.4): 4.0051484
• Log P: 4.0051503
• Molar Refractivity: 132.9756 cm^3
• Polarizability: 46.5704 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.23
• LOG S: -6.02
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 5