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

• ChemBase ID: 446077
• Molecular Formular: C24H28N2O7S
• Molecular Mass: 488.55332
• Monoisotopic Mass: 488.16172225
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC1CCCC1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N2O7S/c1-31-24(28)18-10-17(15-25-23(27)12-16-4-2-3-5-16)11-19(13-18)26-34(29,30)20-6-7-21-22(14-20)33-9-8-32-21/h6-7,10-11,13-14,16,26H,2-5,8-9,12,15H2,1H3,(H,25,27)
• InChIKey: XRRZGZBNOLXODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• Synonyms: methyl 3-{[(cyclopentylacetyl)amino]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): 2.7775404
• LogD (pH = 7.4): 2.64229
• Log P: 2.7796707
• Molar Refractivity: 124.9664 cm^3
• Polarizability: 49.201973 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.87
• LOG S: -4.99
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 7