3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 717449
• Molecular Formular: C19H19NO6S
• Molecular Mass: 389.42226
• Monoisotopic Mass: 389.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c(OCCO2)cc1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19NO6S/c21-19(22)15-9-14(13-3-4-17-18(12-13)26-8-7-25-17)10-16(11-15)27(23,24)20-5-1-2-6-20/h3-4,9-12H,1-2,5-8H2,(H,21,22)
• InChIKey: ONMGWAOCDTYXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6669974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41968086
• LogD (pH = 7.4): -1.0681025
• Log P: 2.250367
• Molar Refractivity: 98.9001 cm^3
• Polarizability: 39.841766 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -4.79
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3