3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 576043
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: n1c(noc1COC)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O5S/c1-21-10-16-18-14(19-24-16)9-17-15(20)4-7-25-11-2-3-12-13(8-11)23-6-5-22-12/h2-3,8H,4-7,9-10H2,1H3,(H,17,20)
• InChIKey: PVFSLRPONMMWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1040897
• LogD (pH = 7.4): 1.1040847
• Log P: 1.1040899
• Molar Refractivity: 92.9599 cm^3
• Polarizability: 35.44448 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.6
• LOG S: -2.38
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8