2-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)morpholin-3-yl]-N-propylacetamide

• ChemBase ID: 498904
• Molecular Formular: C17H24N2O6S
• Molecular Mass: 384.44726
• Monoisotopic Mass: 384.1355075
• SMILES: S(=O)(=O)(N1C(CC(=O)NCCC)COCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCNC(=O)CC1COCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O6S/c1-2-5-18-17(20)10-13-12-23-7-6-19(13)26(21,22)14-3-4-15-16(11-14)25-9-8-24-15/h3-4,11,13H,2,5-10,12H2,1H3,(H,18,20)
• InChIKey: QQHCKWZFTJTNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)morpholin-3-yl]-N-propylacetamide
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)morpholin-3-yl]-N-propylacetamide
• Synonyms: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-morpholinyl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39208767
• LogD (pH = 7.4): 0.3920877
• Log P: 0.3920877
• Molar Refractivity: 94.4869 cm^3
• Polarizability: 37.771175 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5