2-(2H-1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase ID: 344074
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: n1c(noc1CCNC(=O)Cc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H17N3O4/c20-14(8-10-1-4-12-13(7-10)22-9-21-12)17-6-5-15-18-16(19-23-15)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,17,20)
• InChIKey: OWRYRXXBEZUFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8806868
• LogD (pH = 7.4): 1.8806868
• Log P: 1.8806868
• Molar Refractivity: 81.1301 cm^3
• Polarizability: 30.869905 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: 0.24
• LOG S: -3.02
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6