3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-hydroxy-3-methoxypropyl)propanamide

• ChemBase ID: 517658
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: c12cc(SCCC(=O)NCC(O)COC)ccc1OCCO2
• Canonical SMILES: COCC(CNC(=O)CCSc1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C15H21NO5S/c1-19-10-11(17)9-16-15(18)4-7-22-12-2-3-13-14(8-12)21-6-5-20-13/h2-3,8,11,17H,4-7,9-10H2,1H3,(H,16,18)
• InChIKey: FOGLUCSXVZPXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-hydroxy-3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-hydroxy-3-methoxypropyl)propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(2-hydroxy-3-methoxypropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46523654
• LogD (pH = 7.4): 0.46523646
• Log P: 0.46523657
• Molar Refractivity: 84.3324 cm^3
• Polarizability: 33.14536 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.47
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 8