methyl 3-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-(2-fluorobenzamido)benzoate

• ChemBase ID: 846293
• Molecular Formular: C25H21FN2O6
• Molecular Mass: 464.4424432
• Monoisotopic Mass: 464.13836462
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)cc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C25H21FN2O6/c1-32-25(31)17-8-16(9-18(12-17)28-24(30)19-4-2-3-5-20(19)26)13-27-23(29)11-15-6-7-21-22(10-15)34-14-33-21/h2-10,12H,11,13-14H2,1H3,(H,27,29)(H,28,30)
• InChIKey: KYERJHWEYHKSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-(2-fluorobenzamido)benzoate
• IUPAC Traditional name: methyl 3-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-(2-fluorobenzamido)benzoate
• Synonyms: methyl 3-{[(1,3-benzodioxol-5-ylacetyl)amino]methyl}-5-[(2-fluorobenzoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.484063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6134975
• LogD (pH = 7.4): 3.6134639
• Log P: 3.6134977
• Molar Refractivity: 122.2392 cm^3
• Polarizability: 45.877388 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -5.67
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 7