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

• ChemBase ID: 794166
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: n1c(onc1C)C(NC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O4S/c1-10(16-18-11(2)19-23-16)17-15(20)5-8-24-12-3-4-13-14(9-12)22-7-6-21-13/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
• InChIKey: DPLTURPENKIDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8581553
• LogD (pH = 7.4): 1.8581424
• Log P: 1.8581555
• Molar Refractivity: 91.0004 cm^3
• Polarizability: 34.635242 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -2.94
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6