N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 80788
• Molecular Formular: C27H24NO4P
• Molecular Mass: 457.457521
• Monoisotopic Mass: 457.14429488
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1cc2c(cc1)OCO2
• Canonical SMILES: COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24NO4P/c1-30-22-15-12-20(13-16-22)27(28-21-14-17-25-26(18-21)32-19-31-25)33(29,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-18,27-28H,19H2,1H3
• InChIKey: AUIHVYIYFHYOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2H-1,3-benzodioxol-5-amine
• Synonyms: N5-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD00117975
• PubChem SID: 162067908
• PubChem CID: 2776597

CALCULATED PROPERTIES

• Acid pKa: 15.286134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.080085
• LogD (pH = 7.4): 6.080199
• Log P: 6.0802
• Molar Refractivity: 129.2447 cm^3
• Polarizability: 50.48373 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false