N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 582251
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(nc(on1)CCCC(=O)NCCC1Oc2c(OC1)cccc2)c1occc1
• Canonical SMILES: O=C(CCCc1onc(n1)c1ccco1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O5/c24-18(8-3-9-19-22-20(23-28-19)17-7-4-12-25-17)21-11-10-14-13-26-15-5-1-2-6-16(15)27-14/h1-2,4-7,12,14H,3,8-11,13H2,(H,21,24)
• InChIKey: LGQMEISDCMQRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4345243
• LogD (pH = 7.4): 2.4345243
• Log P: 2.4345243
• Molar Refractivity: 110.712 cm^3
• Polarizability: 38.81097 Å^3
• Polar Surface Area: 99.62 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: 2.39
• LOG S: -4.04
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 8