methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-(acetamidomethyl)benzoate

• ChemBase ID: 419299
• Molecular Formular: C19H20N2O7S
• Molecular Mass: 420.4363
• Monoisotopic Mass: 420.09912199
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O7S/c1-12(22)20-11-13-7-14(19(23)26-2)9-15(8-13)21-29(24,25)16-3-4-17-18(10-16)28-6-5-27-17/h3-4,7-10,21H,5-6,11H2,1-2H3,(H,20,22)
• InChIKey: FDVXBAGMOBXPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-(acetamidomethyl)benzoate
• IUPAC Traditional name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-(acetamidomethyl)benzoate
• Synonyms: methyl 3-[(acetylamino)methyl]-5-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7554593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9200055
• LogD (pH = 7.4): 0.7847551
• Log P: 0.92213565
• Molar Refractivity: 103.7901 cm^3
• Polarizability: 40.76761 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.78
• LOG S: -3.6
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 5