3-(2H-1,3-benzodioxol-5-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 362858
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1c(noc1CN1CC(CC1)COC)c1cc2c(OCO2)cc1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N3O4/c1-20-9-11-4-5-19(7-11)8-15-17-16(18-23-15)12-2-3-13-14(6-12)22-10-21-13/h2-3,6,11H,4-5,7-10H2,1H3
• InChIKey: XJSQQLPTQXPXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.42750528
• LogD (pH = 7.4): 1.3210155
• Log P: 1.902034
• Molar Refractivity: 94.3155 cm^3
• Polarizability: 32.58853 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.82
• LOG S: -0.55
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4