methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(furan-2-ylformamido)methyl]benzoate

• ChemBase ID: 530996
• Molecular Formular: C22H20N2O8S
• Molecular Mass: 472.4678
• Monoisotopic Mass: 472.09403661
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1occc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccco2)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20N2O8S/c1-29-22(26)15-9-14(13-23-21(25)19-3-2-6-30-19)10-16(11-15)24-33(27,28)17-4-5-18-20(12-17)32-8-7-31-18/h2-6,9-12,24H,7-8,13H2,1H3,(H,23,25)
• InChIKey: GXLZTBAHAOHABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.755455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8344266
• LogD (pH = 7.4): 1.699175
• Log P: 1.8365567
• Molar Refractivity: 116.8515 cm^3
• Polarizability: 45.211475 Å^3
• Polar Surface Area: 133.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.83
• LOG S: -4.49
• Polar Surface Area: 133.17 Å^2
• Rotatable Bonds: 6