3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase ID: 496418
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(noc1CCC)CN(C(=O)CCc1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C18H23N3O4/c1-3-5-17-19-16(20-25-17)11-21(4-2)18(22)9-7-13-6-8-14-15(10-13)24-12-23-14/h6,8,10H,3-5,7,9,11-12H2,1-2H3
• InChIKey: BUOCAKVTFGOSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0495284
• LogD (pH = 7.4): 3.0495286
• Log P: 3.0495286
• Molar Refractivity: 92.5057 cm^3
• Polarizability: 35.245033 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.84
• LOG S: -3.29
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8