3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]propanamide

• ChemBase ID: 569720
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: N([C@@H]1[C@H](COC1)OC)C(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H21NO5S/c1-19-15-10-20-9-12(15)17-16(18)4-7-23-11-2-3-13-14(8-11)22-6-5-21-13/h2-3,8,12,15H,4-7,9-10H2,1H3,(H,17,18)/t12-,15-/m0/s1
• InChIKey: JNJHQKGKPZNJGQ-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99660516
• LogD (pH = 7.4): 0.99660367
• Log P: 0.9966052
• Molar Refractivity: 86.7848 cm^3
• Polarizability: 34.33134 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.62
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6