3-[(3,4-dimethoxyphenyl)methyl]-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 589879
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C19H22N4O3S/c1-24-15-6-5-13(10-16(15)25-2)11-17-21-18(26-22-17)12-23-8-3-4-14(23)19-20-7-9-27-19/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
• InChIKey: YAEFKNJOENQQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4918637
• LogD (pH = 7.4): 2.837354
• Log P: 2.8441398
• Molar Refractivity: 103.2508 cm^3
• Polarizability: 39.24768 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.79
• LOG S: -1.99
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5