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

• ChemBase ID: 564517
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: n1nc(oc1CNC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O4S/c1-10-17-18-15(22-10)9-16-14(19)4-7-23-11-2-3-12-13(8-11)21-6-5-20-12/h2-3,8H,4-7,9H2,1H3,(H,16,19)
• InChIKey: MTTSWDMQWWDBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.044690896
• LogD (pH = 7.4): 0.04468353
• Log P: 0.044691037
• Molar Refractivity: 86.6323 cm^3
• Polarizability: 32.80696 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: 0.04
• LOG S: -2.99
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6