methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate

• ChemBase ID: 391472
• Molecular Formular: C25H24N2O7S
• Molecular Mass: 496.53226
• Monoisotopic Mass: 496.13042212
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(C)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccccc1C)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H24N2O7S/c1-16-5-3-4-6-21(16)24(28)26-15-17-11-18(25(29)32-2)13-19(12-17)27-35(30,31)20-7-8-22-23(14-20)34-10-9-33-22/h3-8,11-14,27H,9-10,15H2,1-2H3,(H,26,28)
• InChIKey: FLJNLDVXDHWUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate
• Synonyms: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(2-methylbenzoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7554555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2876012
• LogD (pH = 7.4): 3.15235
• Log P: 3.2897315
• Molar Refractivity: 129.5018 cm^3
• Polarizability: 50.007004 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.76
• LOG S: -5.5
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 6