3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 667461
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: C(=O)(N(CC1OCCCC1)C)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C(=O)CCSc1ccc2c(c1)OCCO2)CC1CCCCO1
• InChI: InChI=1S/C18H25NO4S/c1-19(13-14-4-2-3-8-21-14)18(20)7-11-24-15-5-6-16-17(12-15)23-10-9-22-16/h5-6,12,14H,2-4,7-11,13H2,1H3
• InChIKey: ZPSKZKOZGHAGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2293806
• LogD (pH = 7.4): 2.2293808
• Log P: 2.2293808
• Molar Refractivity: 95.0788 cm^3
• Polarizability: 37.280956 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.62
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6